CID 491011

(2s)-2-[[1-cyclohexyl-2-(6-hydroxy-3-pyridyl)benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1h-indol-3-yl)acetic acid

Structural Information

Molecular Formula
C29H27N5O5
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=CNC(=O)C=C6
InChI
InChI=1S/C29H27N5O5/c35-19-8-9-22-20(13-19)21(15-30-22)26(29(38)39)33-28(37)16-6-10-24-23(12-16)32-27(17-7-11-25(36)31-14-17)34(24)18-4-2-1-3-5-18/h6-15,18,26,30,35H,1-5H2,(H,31,36)(H,33,37)(H,38,39)/t26-/m0/s1
InChIKey
RNBSGGSJPWKSAD-SANMLTNESA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(6-oxo-1H-pyridin-3-yl)benzimidazole-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

525.20123 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.20851 215.4
[M+Na]+ 548.19045 219.4
[M-H]- 524.19395 221.5
[M+NH4]+ 543.23505 217.0
[M+K]+ 564.16439 212.4
[M+H-H2O]+ 508.19849 205.1
[M+HCOO]- 570.19943 224.6
[M+CH3COO]- 584.21508 220.0
[M+Na-2H]- 546.17590 212.7
[M]+ 525.20068 212.3
[M]- 525.20178 212.3
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.