CID 6479961

(2e)-3-[4-({[1-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)phenyl]-2-methylacrylic acid

Structural Information

Molecular Formula
C34H36N4O5
SMILES
C/C(=C\C1=CC=C(C=C1)NC(=O)C2(CCCC2)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6)/C(=O)O
InChI
InChI=1S/C34H36N4O5/c1-22(32(40)41)19-23-9-12-26(13-10-23)35-33(42)34(16-5-6-17-34)37-31(39)24-11-14-29-28(20-24)36-30(25-15-18-43-21-25)38(29)27-7-3-2-4-8-27/h9-15,18-21,27H,2-8,16-17H2,1H3,(H,35,42)(H,37,39)(H,40,41)/b22-19+
InChIKey
RCIBBHGSLFZDEN-ZBJSNUHESA-N
Compound name
(E)-3-[4-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]-2-methylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.26855 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.27583 231.5
[M+Na]+ 603.25777 230.6
[M-H]- 579.26127 244.7
[M+NH4]+ 598.30237 235.8
[M+K]+ 619.23171 227.5
[M+H-H2O]+ 563.26581 222.2
[M+HCOO]- 625.26675 243.9
[M+CH3COO]- 639.28240 235.9
[M+Na-2H]- 601.24322 223.8
[M]+ 580.26800 227.8
[M]- 580.26910 227.8
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.