CID 490979

1h-indole-3-acetic acid, a-[[[2-(4-carboxyphenyl)-1-cyclohexyl-1h-benzimidazol-5-yl]carbonyl]amino]-5-hydroxy-, (a3s)-

Structural Information

Molecular Formula
C31H28N4O6
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=C(C=C6)C(=O)O
InChI
InChI=1S/C31H28N4O6/c36-21-11-12-24-22(15-21)23(16-32-24)27(31(40)41)34-29(37)19-10-13-26-25(14-19)33-28(35(26)20-4-2-1-3-5-20)17-6-8-18(9-7-17)30(38)39/h6-16,20,27,32,36H,1-5H2,(H,34,37)(H,38,39)(H,40,41)/t27-/m0/s1
InChIKey
KFZUSTGYRPJZBK-MHZLTWQESA-N
Compound name
4-[5-[[(S)-carboxy-(5-hydroxy-1H-indol-3-yl)methyl]carbamoyl]-1-cyclohexylbenzimidazol-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.20087 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.20815 220.9
[M+Na]+ 575.19009 223.1
[M-H]- 551.19359 227.8
[M+NH4]+ 570.23469 222.4
[M+K]+ 591.16403 218.0
[M+H-H2O]+ 535.19813 211.3
[M+HCOO]- 597.19907 229.8
[M+CH3COO]- 611.21472 225.1
[M+Na-2H]- 573.17554 216.7
[M]+ 552.20032 218.7
[M]- 552.20142 218.7
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.