CID 3012716

5-({[1-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C33H33N5O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=CC6=C(C=C5)NC(=C6)C(=O)O)N=C2C7=COC=C7
InChI
InChI=1S/C33H33N5O5/c39-30(20-8-11-28-26(17-20)36-29(21-12-15-43-19-21)38(28)24-6-2-1-3-7-24)37-33(13-4-5-14-33)32(42)34-23-9-10-25-22(16-23)18-27(35-25)31(40)41/h8-12,15-19,24,35H,1-7,13-14H2,(H,34,42)(H,37,39)(H,40,41)
InChIKey
VHDMBOWZFTYCPG-UHFFFAOYSA-N
Compound name
5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.24817 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.25545 219.7
[M+Na]+ 602.23739 221.2
[M-H]- 578.24089 233.6
[M+NH4]+ 597.28199 225.4
[M+K]+ 618.21133 218.2
[M+H-H2O]+ 562.24543 212.0
[M+HCOO]- 624.24637 232.7
[M+CH3COO]- 638.26202 225.4
[M+Na-2H]- 600.22284 213.4
[M]+ 579.24762 218.1
[M]- 579.24872 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.