CID 485572

Ac-leu-glu-cha-cys-pro-cha-asp-leu-nh2

Structural Information

Molecular Formula
C47H79N9O12S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N)N
InChI
InChI=1S/C47H79N9O12S/c1-26(2)20-30(48)41(62)50-31(17-18-38(57)58)42(63)52-33(22-28-12-7-5-8-13-28)44(65)55-36(25-69)47(68)56-19-11-16-37(56)46(67)54-34(23-29-14-9-6-10-15-29)43(64)53-35(24-39(59)60)45(66)51-32(40(49)61)21-27(3)4/h26-37,69H,5-25,48H2,1-4H3,(H2,49,61)(H,50,62)(H,51,66)(H,52,63)(H,53,64)(H,54,67)(H,55,65)(H,57,58)(H,59,60)/t30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKey
AKNGUWISCXIFTH-MDKUUQCZSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

993.5569 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 994.56418 306.7
[M+Na]+ 1016.5461 300.6
[M-H]- 992.54962 312.8
[M+NH4]+ 1011.5907 308.1
[M+K]+ 1032.5201 300.9
[M+H-H2O]+ 976.55416 281.5
[M+HCOO]- 1038.5551 307.4
[M+CH3COO]- 1052.5708 309.1
[M+Na-2H]- 1014.5316 345.5
[M]+ 993.55635 344.6
[M]- 993.55745 344.6
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.