CID 6479951

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

Structural Information

Molecular Formula
C32H34N4O5
SMILES
CCCC(C(=O)NC1=CC=C(C=C1)/C=C/C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C32H34N4O5/c1-2-6-26(32(40)33-24-13-9-21(10-14-24)11-16-29(37)38)35-31(39)22-12-15-28-27(19-22)34-30(23-17-18-41-20-23)36(28)25-7-4-3-5-8-25/h9-20,25-26H,2-8H2,1H3,(H,33,40)(H,35,39)(H,37,38)/b16-11+
InChIKey
GNJTZCWKDZEZOT-LFIBNONCSA-N
Compound name
(E)-3-[4-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]pentanoylamino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.2529 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.26018 231.6
[M+Na]+ 577.24212 231.4
[M-H]- 553.24562 241.4
[M+NH4]+ 572.28672 233.6
[M+K]+ 593.21606 227.4
[M+H-H2O]+ 537.25016 220.8
[M+HCOO]- 599.25110 245.2
[M+CH3COO]- 613.26675 253.1
[M+Na-2H]- 575.22757 225.7
[M]+ 554.25235 230.7
[M]- 554.25345 230.7
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.