CID 491140

Chembl176905

Structural Information

Molecular Formula
C30H28N4O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)C(=O)O)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C30H28N4O6/c35-28(33-25(30(38)39)14-20-15-31-23-8-6-18(29(36)37)12-22(20)23)17-7-9-26-24(13-17)32-27(19-10-11-40-16-19)34(26)21-4-2-1-3-5-21/h6-13,15-16,21,25,31H,1-5,14H2,(H,33,35)(H,36,37)(H,38,39)/t25-/m0/s1
InChIKey
NGIPHNNIDBNJIQ-VWLOTQADSA-N
Compound name
3-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-1H-indole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

540.20087 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.20815 217.7
[M+Na]+ 563.19009 220.0
[M-H]- 539.19359 227.1
[M+NH4]+ 558.23469 221.0
[M+K]+ 579.16403 216.9
[M+H-H2O]+ 523.19813 209.6
[M+HCOO]- 585.19907 228.7
[M+CH3COO]- 599.21472 223.2
[M+Na-2H]- 561.17554 211.9
[M]+ 540.20032 218.1
[M]- 540.20142 218.1
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.