CID 490803

2-[3-[3-[3-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]butanoylamino]butanoylamino]phenyl]acetic acid

Structural Information

Molecular Formula
C34H39N5O6
SMILES
CC(CC(=O)NC1=CC=CC(=C1)CC(=O)O)NC(=O)CC(C)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C34H39N5O6/c1-21(15-31(41)37-26-8-6-7-23(17-26)18-32(42)43)35-30(40)16-22(2)36-34(44)24-11-12-29-28(19-24)38-33(25-13-14-45-20-25)39(29)27-9-4-3-5-10-27/h6-8,11-14,17,19-22,27H,3-5,9-10,15-16,18H2,1-2H3,(H,35,40)(H,36,44)(H,37,41)(H,42,43)
InChIKey
CTXONKJIYSZOOA-UHFFFAOYSA-N
Compound name
2-[3-[3-[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]butanoylamino]butanoylamino]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.29004 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.29732 241.5
[M+Na]+ 636.27926 238.2
[M-H]- 612.28276 251.2
[M+NH4]+ 631.32386 240.4
[M+K]+ 652.25320 237.1
[M+H-H2O]+ 596.28730 230.9
[M+HCOO]- 658.28824 253.7
[M+CH3COO]- 672.30389 268.1
[M+Na-2H]- 634.26471 234.8
[M]+ 613.28949 241.1
[M]- 613.29059 241.1
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.