CID 3012667

2-[[4-[[1-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]benzoyl]amino]acetic acid

Structural Information

Molecular Formula
C33H35N5O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=CC=C(C=C5)C(=O)NCC(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C33H35N5O6/c39-28(40)19-34-30(41)21-8-11-24(12-9-21)35-32(43)33(15-4-5-16-33)37-31(42)22-10-13-27-26(18-22)36-29(23-14-17-44-20-23)38(27)25-6-2-1-3-7-25/h8-14,17-18,20,25H,1-7,15-16,19H2,(H,34,41)(H,35,43)(H,37,42)(H,39,40)
InChIKey
IKTUSMPEKWYSSL-UHFFFAOYSA-N
Compound name
2-[[4-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]benzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.2587 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.26598 228.0
[M+Na]+ 620.24792 226.1
[M-H]- 596.25142 241.4
[M+NH4]+ 615.29252 231.2
[M+K]+ 636.22186 224.7
[M+H-H2O]+ 580.25596 218.8
[M+HCOO]- 642.25690 241.9
[M+CH3COO]- 656.27255 232.4
[M+Na-2H]- 618.23337 223.0
[M]+ 597.25815 225.0
[M]- 597.25925 225.0
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.