CID 6479957

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

Structural Information

Molecular Formula
C34H36N4O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCCCC4)C(=O)NC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C34H36N4O5/c39-30(40)16-11-23-9-13-26(14-10-23)35-33(42)34(18-5-2-6-19-34)37-32(41)24-12-15-29-28(21-24)36-31(25-17-20-43-22-25)38(29)27-7-3-1-4-8-27/h9-17,20-22,27H,1-8,18-19H2,(H,35,42)(H,37,41)(H,39,40)/b16-11+
InChIKey
NXDSAEZRHJMVTA-LFIBNONCSA-N
Compound name
(E)-3-[4-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclohexanecarbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.26855 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.27583 232.7
[M+Na]+ 603.25777 231.5
[M-H]- 579.26127 244.4
[M+NH4]+ 598.30237 234.8
[M+K]+ 619.23171 227.2
[M+H-H2O]+ 563.26581 221.0
[M+HCOO]- 625.26675 243.4
[M+CH3COO]- 639.28240 236.2
[M+Na-2H]- 601.24322 227.4
[M]+ 580.26800 226.8
[M]- 580.26910 226.8
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.