CID 6479941

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

Structural Information

Molecular Formula
C37H36N4O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@H](CCC4=CC=CC=C4)C(=O)NC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C37H36N4O5/c42-34(43)20-14-26-11-16-29(17-12-26)38-37(45)31(18-13-25-7-3-1-4-8-25)40-36(44)27-15-19-33-32(23-27)39-35(28-21-22-46-24-28)41(33)30-9-5-2-6-10-30/h1,3-4,7-8,11-12,14-17,19-24,30-31H,2,5-6,9-10,13,18H2,(H,38,45)(H,40,44)(H,42,43)/b20-14+/t31-/m1/s1
InChIKey
ZDHKXFWGCAELHS-FUVBDBKESA-N
Compound name
(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-4-phenylbutanoyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.26855 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.27583 242.0
[M+Na]+ 639.25777 240.4
[M-H]- 615.26127 254.3
[M+NH4]+ 634.30237 240.6
[M+K]+ 655.23171 235.9
[M+H-H2O]+ 599.26581 230.0
[M+HCOO]- 661.26675 254.7
[M+CH3COO]- 675.28240 245.1
[M+Na-2H]- 637.24322 236.1
[M]+ 616.26800 240.0
[M]- 616.26910 240.0
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.