CID 6479969

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

Structural Information

Molecular Formula
C32H32N4O4
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=C4)C5CCCCC5
InChI
InChI=1S/C32H32N4O4/c1-21(31(39)34-25-16-12-22(13-17-25)14-19-29(37)38)33-32(40)24-15-18-28-27(20-24)35-30(23-8-4-2-5-9-23)36(28)26-10-6-3-7-11-26/h2,4-5,8-9,12-21,26H,3,6-7,10-11H2,1H3,(H,33,40)(H,34,39)(H,37,38)/b19-14+/t21-/m1/s1
InChIKey
AINHJTUMDRORKN-CKNGIZQFSA-N
Compound name
(E)-3-[4-[[(2R)-2-[(1-cyclohexyl-2-phenylbenzimidazole-5-carbonyl)amino]propanoyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.2424 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.24968 227.0
[M+Na]+ 559.23162 227.1
[M-H]- 535.23512 235.3
[M+NH4]+ 554.27622 228.9
[M+K]+ 575.20556 221.0
[M+H-H2O]+ 519.23966 214.6
[M+HCOO]- 581.24060 240.3
[M+CH3COO]- 595.25625 231.0
[M+Na-2H]- 557.21707 223.5
[M]+ 536.24185 223.1
[M]- 536.24295 223.1
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.