CID 16129683

Motilin (26-47), human, porcine

Structural Information

Molecular Formula
C120H188N34O35S
SMILES
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCSC)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C3CCCN3C(=O)C(C(C)C)NC(=O)C(CC4=CC=CC=C4)N
InChI
InChI=1S/C120H188N34O35S/c1-9-64(6)97(152-114(184)86-31-22-53-154(86)117(187)96(63(4)5)151-99(169)70(123)56-66-23-12-10-13-24-66)115(185)150-84(57-67-25-14-11-15-26-67)113(183)153-98(65(7)155)116(186)149-83(58-68-32-34-69(156)35-33-68)101(171)135-60-91(161)136-75(39-45-93(163)164)105(175)147-82(55-62(2)3)111(181)145-77(37-43-88(125)158)106(176)140-73(29-20-51-132-119(128)129)103(173)146-80(48-54-190-8)110(180)142-76(36-42-87(124)157)107(177)144-79(41-47-95(167)168)108(178)139-72(28-17-19-50-122)102(172)143-78(40-46-94(165)166)109(179)141-74(30-21-52-133-120(130)131)104(174)148-85(59-90(127)160)112(182)138-71(27-16-18-49-121)100(170)134-61-92(162)137-81(118(188)189)38-44-89(126)159/h10-15,23-26,32-35,62-65,70-86,96-98,155-156H,9,16-22,27-31,36-61,121-123H2,1-8H3,(H2,124,157)(H2,125,158)(H2,126,159)(H2,127,160)(H,134,170)(H,135,171)(H,136,161)(H,137,162)(H,138,182)(H,139,178)(H,140,176)(H,141,179)(H,142,180)(H,143,172)(H,144,177)(H,145,181)(H,146,173)(H,147,175)(H,148,174)(H,149,186)(H,150,185)(H,151,169)(H,152,184)(H,153,183)(H,163,164)(H,165,166)(H,167,168)(H,188,189)(H4,128,129,132)(H4,130,131,133)
InChIKey
LVRVABPNVHYXRT-UHFFFAOYSA-N
Compound name
5-amino-2-[[2-[[6-amino-2-[[4-amino-2-[[2-[[2-[[6-amino-2-[[2-[[5-amino-2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1362
References

8621
Patents

2697.3696 Da
Monoisotopic Mass

-14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2698.3769 450.3
[M+Na]+ 2720.3588 427.8
[M-H]- 2696.3623 447.6
[M+NH4]+ 2715.4034 434.8
[M+K]+ 2736.3328 428.2
[M+H-H2O]+ 2680.3669 424.0
[M+HCOO]- 2742.3678 428.5
[M+CH3COO]- 2756.3835 424.2
[M+Na-2H]- 2718.3443 450.8
[M]+ 2697.3691 369.1
[M]- 2697.3701 369.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.