CID 491121

D-tyrosine, n-[[1-cyclohexyl-2-(2-pyridinyl)-1h-benzimidazol-5-yl]acetyl]-

Structural Information

Molecular Formula
C29H30N4O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)CC(=O)N[C@H](CC4=CC=C(C=C4)O)C(=O)O)N=C2C5=CC=CC=N5
InChI
InChI=1S/C29H30N4O4/c34-22-12-9-19(10-13-22)16-25(29(36)37)31-27(35)18-20-11-14-26-24(17-20)32-28(23-8-4-5-15-30-23)33(26)21-6-2-1-3-7-21/h4-5,8-15,17,21,25,34H,1-3,6-7,16,18H2,(H,31,35)(H,36,37)/t25-/m1/s1
InChIKey
WWUIWJWVOZIDOO-RUZDIDTESA-N
Compound name
(2R)-2-[[2-(1-cyclohexyl-2-pyridin-2-ylbenzimidazol-5-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.2267 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.23398 216.6
[M+Na]+ 521.21592 218.3
[M-H]- 497.21942 222.9
[M+NH4]+ 516.26052 218.6
[M+K]+ 537.18986 211.8
[M+H-H2O]+ 481.22396 204.1
[M+HCOO]- 543.22490 227.7
[M+CH3COO]- 557.24055 221.1
[M+Na-2H]- 519.20137 214.4
[M]+ 498.22615 213.1
[M]- 498.22725 213.1
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.