CID 490800

1h-indole-2-carboxylic acid, 5-[[3-[[3-[[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]amino]-1-oxobutyl]amino]-1-oxobutyl]amino]-3-phenyl-

Structural Information

Molecular Formula
C41H42N6O6
SMILES
CC(CC(=O)NC1=CC2=C(C=C1)NC(=C2C3=CC=CC=C3)C(=O)O)NC(=O)CC(C)NC(=O)C4=CC5=C(C=C4)N(C(=N5)C6=COC=C6)C7CCCCC7
InChI
InChI=1S/C41H42N6O6/c1-24(19-36(49)44-29-14-15-32-31(22-29)37(38(45-32)41(51)52)26-9-5-3-6-10-26)42-35(48)20-25(2)43-40(50)27-13-16-34-33(21-27)46-39(28-17-18-53-23-28)47(34)30-11-7-4-8-12-30/h3,5-6,9-10,13-18,21-25,30,45H,4,7-8,11-12,19-20H2,1-2H3,(H,42,48)(H,43,50)(H,44,49)(H,51,52)
InChIKey
RFXTYMRJJBWSSQ-UHFFFAOYSA-N
Compound name
5-[3-[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]butanoylamino]butanoylamino]-3-phenyl-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.3166 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.32388 250.0
[M+Na]+ 737.30582 246.6
[M-H]- 713.30932 262.8
[M+NH4]+ 732.35042 245.6
[M+K]+ 753.27976 245.3
[M+H-H2O]+ 697.31386 240.6
[M+HCOO]- 759.31480 259.9
[M+CH3COO]- 773.33045 251.7
[M+Na-2H]- 735.29127 260.2
[M]+ 714.31605 285.7
[M]- 714.31715 285.7
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.