CID 490754

Tyrosine, n-[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]-.alpha.-methyl-

Structural Information

Molecular Formula
C28H29N3O5
SMILES
CC(CC1=CC=C(C=C1)O)(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C28H29N3O5/c1-28(27(34)35,16-18-7-10-22(32)11-8-18)30-26(33)19-9-12-24-23(15-19)29-25(20-13-14-36-17-20)31(24)21-5-3-2-4-6-21/h7-15,17,21,32H,2-6,16H2,1H3,(H,30,33)(H,34,35)
InChIKey
HBKADTYUWIVFPR-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.21072 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.21800 212.9
[M+Na]+ 510.19994 215.6
[M-H]- 486.20344 222.3
[M+NH4]+ 505.24454 217.8
[M+K]+ 526.17388 211.9
[M+H-H2O]+ 470.20798 203.6
[M+HCOO]- 532.20892 225.4
[M+CH3COO]- 546.22457 219.3
[M+Na-2H]- 508.18539 211.1
[M]+ 487.21017 212.0
[M]- 487.21127 212.0
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.