CID 71461448

Chembl2207241

Structural Information

Molecular Formula
C35H51N9O8
SMILES
C[C@H](C(=O)N[C@H]1CCCCNC1=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC3=CC=CC=C3)N
InChI
InChI=1S/C35H51N9O8/c1-20(2)15-27(43-31(48)24(36)16-22-9-5-4-6-10-22)34(51)44-28(17-23-18-37-19-39-23)35(52)42-26(12-13-29(45)46)33(50)40-21(3)30(47)41-25-11-7-8-14-38-32(25)49/h4-6,9-10,18-21,24-28H,7-8,11-17,36H2,1-3H3,(H,37,39)(H,38,49)(H,40,50)(H,41,47)(H,42,52)(H,43,48)(H,44,51)(H,45,46)/t21-,24-,25+,26-,27+,28+/m1/s1
InChIKey
ZRRJZYVLCKBHJF-BAYGRWOISA-N
Compound name
(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-5-[[(2R)-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]propan-2-yl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

725.38605 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.39333 252.3
[M+Na]+ 748.37527 245.1
[M-H]- 724.37877 248.1
[M+NH4]+ 743.41987 249.7
[M+K]+ 764.34921 234.5
[M+H-H2O]+ 708.38331 224.4
[M+HCOO]- 770.38425 250.6
[M+CH3COO]- 784.39990 289.0
[M+Na-2H]- 746.36072 273.0
[M]+ 725.38550 280.7
[M]- 725.38660 280.7
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.