CID 490928

Tyrosine, n-[[1-cyclohexyl-2-(2-pyridinyl)-1h-benzimidazol-5-yl]carbonyl]-.alpha.-methyl-

Structural Information

Molecular Formula
C29H30N4O4
SMILES
CC(CC1=CC=C(C=C1)O)(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CC=CC=N4)C5CCCCC5
InChI
InChI=1S/C29H30N4O4/c1-29(28(36)37,18-19-10-13-22(34)14-11-19)32-27(35)20-12-15-25-24(17-20)31-26(23-9-5-6-16-30-23)33(25)21-7-3-2-4-8-21/h5-6,9-17,21,34H,2-4,7-8,18H2,1H3,(H,32,35)(H,36,37)
InChIKey
XTQDTSXVMQDMFL-UHFFFAOYSA-N
Compound name
2-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.2267 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.23398 217.8
[M+Na]+ 521.21592 220.1
[M-H]- 497.21942 224.3
[M+NH4]+ 516.26052 220.0
[M+K]+ 537.18986 213.7
[M+H-H2O]+ 481.22396 205.7
[M+HCOO]- 543.22490 228.2
[M+CH3COO]- 557.24055 222.5
[M+Na-2H]- 519.20137 217.8
[M]+ 498.22615 214.4
[M]- 498.22725 214.4
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.