CID 5279568

D-[nh2-trp-ser-his]-l-pro-d-[tyr-tyr-leu-met-oh]

Structural Information

Molecular Formula
C54H69N11O12S
SMILES
CC(C)C[C@H](C(=O)N[C@H](CCSC)C(=O)O)NC(=O)[C@@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H](CC2=CC=C(C=C2)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC4=CN=CN4)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)N
InChI
InChI=1S/C54H69N11O12S/c1-30(2)21-41(48(70)59-40(54(76)77)18-20-78-3)60-49(71)42(22-31-10-14-35(67)15-11-31)61-50(72)43(23-32-12-16-36(68)17-13-32)62-52(74)46-9-6-19-65(46)53(75)44(25-34-27-56-29-58-34)63-51(73)45(28-66)64-47(69)38(55)24-33-26-57-39-8-5-4-7-37(33)39/h4-5,7-8,10-17,26-27,29-30,38,40-46,57,66-68H,6,9,18-25,28,55H2,1-3H3,(H,56,58)(H,59,70)(H,60,71)(H,61,72)(H,62,74)(H,63,73)(H,64,69)(H,76,77)/t38-,40-,41-,42-,43-,44-,45-,46+/m1/s1
InChIKey
WSEAYHLBHLTQSJ-XMTCRQESSA-N
Compound name
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1095.4847 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1096.4920 318.1
[M+Na]+ 1118.4739 319.7
[M-H]- 1094.4774 323.8
[M+NH4]+ 1113.5185 321.7
[M+K]+ 1134.4479 319.9
[M+H-H2O]+ 1078.4820 291.4
[M+HCOO]- 1140.4829 320.5
[M+CH3COO]- 1154.4986 321.6
[M+Na-2H]- 1116.4594 340.5
[M]+ 1095.4842 365.1
[M]- 1095.4852 365.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.