CID 491167

Chembl1078391

Structural Information

Molecular Formula
C29H28N4O4S
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=CC=CS6
InChI
InChI=1S/C29H28N4O4S/c34-20-9-10-22-21(15-20)18(16-30-22)14-24(29(36)37)32-28(35)17-8-11-25-23(13-17)31-27(26-7-4-12-38-26)33(25)19-5-2-1-3-6-19/h4,7-13,15-16,19,24,30,34H,1-3,5-6,14H2,(H,32,35)(H,36,37)/t24-/m0/s1
InChIKey
NRCZNEGLPCREFY-DEOSSOPVSA-N
Compound name
(2S)-2-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

528.1831 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.19038 216.9
[M+Na]+ 551.17232 221.6
[M-H]- 527.17582 225.9
[M+NH4]+ 546.21692 223.7
[M+K]+ 567.14626 215.8
[M+H-H2O]+ 511.18036 210.4
[M+HCOO]- 573.18130 226.0
[M+CH3COO]- 587.19695 223.0
[M+Na-2H]- 549.15777 211.4
[M]+ 528.18255 218.4
[M]- 528.18365 218.4
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.