CID 6479968

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

Structural Information

Molecular Formula
C31H31N5O4
SMILES
C[C@H](C(=O)NC1=CC=C(C=C1)/C=C/C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CC=CC=N4)C5CCCCC5
InChI
InChI=1S/C31H31N5O4/c1-20(30(39)34-23-14-10-21(11-15-23)12-17-28(37)38)33-31(40)22-13-16-27-26(19-22)35-29(25-9-5-6-18-32-25)36(27)24-7-3-2-4-8-24/h5-6,9-20,24H,2-4,7-8H2,1H3,(H,33,40)(H,34,39)(H,37,38)/b17-12+/t20-/m1/s1
InChIKey
GZSNRGUIRYCFQY-KEWOFRHOSA-N
Compound name
(E)-3-[4-[[(2R)-2-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.2376 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.24488 225.6
[M+Na]+ 560.22682 226.1
[M-H]- 536.23032 233.0
[M+NH4]+ 555.27142 226.2
[M+K]+ 576.20076 219.9
[M+H-H2O]+ 520.23486 212.7
[M+HCOO]- 582.23580 237.9
[M+CH3COO]- 596.25145 229.4
[M+Na-2H]- 558.21227 223.0
[M]+ 537.23705 221.9
[M]- 537.23815 221.9
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.