CID 491010

(2s)-2-[(1-cyclohexyl-2-phenyl-benzimidazole-5-carbonyl)amino]-2-(5-hydroxy-1h-indol-3-yl)acetic acid

Structural Information

Molecular Formula
C30H28N4O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](C4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=CC=CC=C6
InChI
InChI=1S/C30H28N4O4/c35-21-12-13-24-22(16-21)23(17-31-24)27(30(37)38)33-29(36)19-11-14-26-25(15-19)32-28(18-7-3-1-4-8-18)34(26)20-9-5-2-6-10-20/h1,3-4,7-8,11-17,20,27,31,35H,2,5-6,9-10H2,(H,33,36)(H,37,38)/t27-/m0/s1
InChIKey
UKXVBRPIYWXHFR-MHZLTWQESA-N
Compound name
(2S)-2-[(1-cyclohexyl-2-phenylbenzimidazole-5-carbonyl)amino]-2-(5-hydroxy-1H-indol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.21106 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.21834 214.3
[M+Na]+ 531.20028 217.6
[M-H]- 507.20378 221.9
[M+NH4]+ 526.24488 218.4
[M+K]+ 547.17422 210.7
[M+H-H2O]+ 491.20832 203.8
[M+HCOO]- 553.20926 225.5
[M+CH3COO]- 567.22491 219.5
[M+Na-2H]- 529.18573 211.5
[M]+ 508.21051 211.3
[M]- 508.21161 211.3
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.