CID 6479953

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

Structural Information

Molecular Formula
C33H32N4O5
SMILES
C=C[C@@H]1C[C@@]1(C(=O)NC2=CC=C(C=C2)/C=C/C(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6
InChI
InChI=1S/C33H32N4O5/c1-2-24-19-33(24,32(41)34-25-12-8-21(9-13-25)10-15-29(38)39)36-31(40)22-11-14-28-27(18-22)35-30(23-16-17-42-20-23)37(28)26-6-4-3-5-7-26/h2,8-18,20,24,26H,1,3-7,19H2,(H,34,41)(H,36,40)(H,38,39)/b15-10+/t24-,33-/m1/s1
InChIKey
GRMKUBKBOQUWBQ-PJIKLCGESA-N
Compound name
(E)-3-[4-[[(1R,2S)-1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.23724 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.24452 224.9
[M+Na]+ 587.22646 228.9
[M-H]- 563.22996 237.9
[M+NH4]+ 582.27106 224.6
[M+K]+ 603.20040 223.3
[M+H-H2O]+ 547.23450 216.9
[M+HCOO]- 609.23544 239.6
[M+CH3COO]- 623.25109 230.3
[M+Na-2H]- 585.21191 221.1
[M]+ 564.23669 226.7
[M]- 564.23779 226.7
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.