CID 491241

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

Structural Information

Molecular Formula
C29H31N3O5
SMILES
CC1=CC(=CC(=C1O)C)CC(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C29H31N3O5/c1-17-12-19(13-18(2)26(17)33)14-24(29(35)36)31-28(34)20-8-9-25-23(15-20)30-27(21-10-11-37-16-21)32(25)22-6-4-3-5-7-22/h8-13,15-16,22,24,33H,3-7,14H2,1-2H3,(H,31,34)(H,35,36)
InChIKey
JIRFOWMQGYENMK-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-hydroxy-3,5-dimethylphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.22638 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.23366 219.6
[M+Na]+ 524.21560 222.9
[M-H]- 500.21910 229.4
[M+NH4]+ 519.26020 224.3
[M+K]+ 540.18954 219.0
[M+H-H2O]+ 484.22364 210.1
[M+HCOO]- 546.22458 232.3
[M+CH3COO]- 560.24023 225.8
[M+Na-2H]- 522.20105 213.3
[M]+ 501.22583 219.8
[M]- 501.22693 219.8
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.