CID 490762

L-tyrosine, n-[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]-, methyl ester

Structural Information

Molecular Formula
C28H29N3O5
SMILES
COC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C28H29N3O5/c1-35-28(34)24(15-18-7-10-22(32)11-8-18)30-27(33)19-9-12-25-23(16-19)29-26(20-13-14-36-17-20)31(25)21-5-3-2-4-6-21/h7-14,16-17,21,24,32H,2-6,15H2,1H3,(H,30,33)/t24-/m0/s1
InChIKey
YLMVFJLXFWBRIK-DEOSSOPVSA-N
Compound name
methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.21072 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.21800 214.1
[M+Na]+ 510.19994 216.6
[M-H]- 486.20344 224.5
[M+NH4]+ 505.24454 219.5
[M+K]+ 526.17388 213.4
[M+H-H2O]+ 470.20798 203.8
[M+HCOO]- 532.20892 228.7
[M+CH3COO]- 546.22457 220.8
[M+Na-2H]- 508.18539 209.9
[M]+ 487.21017 214.6
[M]- 487.21127 214.6
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.