CID 3012662

1-benzyl-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
C40H39N5O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=CC6=C(C=C5)N(C(=C6)C(=O)O)CC7=CC=CC=C7)N=C2C8=COC=C8
InChI
InChI=1S/C40H39N5O5/c46-37(27-13-15-34-32(22-27)42-36(28-17-20-50-25-28)45(34)31-11-5-2-6-12-31)43-40(18-7-8-19-40)39(49)41-30-14-16-33-29(21-30)23-35(38(47)48)44(33)24-26-9-3-1-4-10-26/h1,3-4,9-10,13-17,20-23,25,31H,2,5-8,11-12,18-19,24H2,(H,41,49)(H,43,46)(H,47,48)
InChIKey
RWOTYTFJVVWFDN-UHFFFAOYSA-N
Compound name
1-benzyl-5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.2951 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.30238 236.7
[M+Na]+ 692.28432 237.0
[M-H]- 668.28782 254.1
[M+NH4]+ 687.32892 238.8
[M+K]+ 708.25826 234.0
[M+H-H2O]+ 652.29236 227.4
[M+HCOO]- 714.29330 249.4
[M+CH3COO]- 728.30895 241.1
[M+Na-2H]- 690.26977 228.5
[M]+ 669.29455 236.3
[M]- 669.29565 236.3
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.