CID 6479938

(2e)-2-[[3-[2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]methylene]butanoic acid

Structural Information

Molecular Formula
C32H34N4O5
SMILES
CC/C(=C\C1=CC(=CC=C1)NC(=O)C(C)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5)/C(=O)O
InChI
InChI=1S/C32H34N4O5/c1-3-22(32(39)40)16-21-8-7-9-25(17-21)34-30(37)20(2)33-31(38)23-12-13-28-27(18-23)35-29(24-14-15-41-19-24)36(28)26-10-5-4-6-11-26/h7-9,12-20,26H,3-6,10-11H2,1-2H3,(H,33,38)(H,34,37)(H,39,40)/b22-16+
InChIKey
VUULHDMCWLXJIC-CJLVFECKSA-N
Compound name
(2E)-2-[[3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]methylidene]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.2529 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.26018 231.4
[M+Na]+ 577.24212 230.9
[M-H]- 553.24562 241.4
[M+NH4]+ 572.28672 233.3
[M+K]+ 593.21606 227.7
[M+H-H2O]+ 537.25016 221.1
[M+HCOO]- 599.25110 244.1
[M+CH3COO]- 613.26675 254.1
[M+Na-2H]- 575.22757 224.6
[M]+ 554.25235 230.1
[M]- 554.25345 230.1
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.