CID 491175

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

Structural Information

Molecular Formula
C29H29N5O5
SMILES
CC1=CC(=NO1)C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)N[C@@H](CC5=CNC6=C5C=C(C=C6)O)C(=O)O
InChI
InChI=1S/C29H29N5O5/c1-16-11-24(33-39-16)27-31-23-12-17(7-10-26(23)34(27)19-5-3-2-4-6-19)28(36)32-25(29(37)38)13-18-15-30-22-9-8-20(35)14-21(18)22/h7-12,14-15,19,25,30,35H,2-6,13H2,1H3,(H,32,36)(H,37,38)/t25-/m0/s1
InChIKey
PIYCIXPGCMVPPQ-VWLOTQADSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(5-methyl-1,2-oxazol-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.21686 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.22414 217.0
[M+Na]+ 550.20608 221.2
[M-H]- 526.20958 225.8
[M+NH4]+ 545.25068 220.1
[M+K]+ 566.18002 216.8
[M+H-H2O]+ 510.21412 208.3
[M+HCOO]- 572.21506 227.7
[M+CH3COO]- 586.23071 222.8
[M+Na-2H]- 548.19153 211.3
[M]+ 527.21631 217.9
[M]- 527.21741 218.0
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.