CID 16074103

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

Structural Information

Molecular Formula
C29H28N4O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC5=C(N4)C=CC(=C5)O)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C29H28N4O5/c34-22-7-8-23-19(13-22)12-20(30-23)15-25(29(36)37)32-28(35)17-6-9-26-24(14-17)31-27(18-10-11-38-16-18)33(26)21-4-2-1-3-5-21/h6-14,16,21,25,30,34H,1-5,15H2,(H,32,35)(H,36,37)/t25-/m0/s1
InChIKey
USYAJQLUPLZKLT-VWLOTQADSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

512.206 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.21328 212.6
[M+Na]+ 535.19522 216.0
[M-H]- 511.19872 222.0
[M+NH4]+ 530.23982 217.4
[M+K]+ 551.16916 211.8
[M+H-H2O]+ 495.20326 204.3
[M+HCOO]- 557.20420 224.6
[M+CH3COO]- 571.21985 218.7
[M+Na-2H]- 533.18067 207.7
[M]+ 512.20545 212.6
[M]- 512.20655 212.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.