CID 491123

D-tyrosine, n-[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]acetyl]-n-methyl-

Structural Information

Molecular Formula
C29H31N3O5
SMILES
CN([C@H](CC1=CC=C(C=C1)O)C(=O)O)C(=O)CC2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C29H31N3O5/c1-31(26(29(35)36)16-19-7-10-23(33)11-8-19)27(34)17-20-9-12-25-24(15-20)30-28(21-13-14-37-18-21)32(25)22-5-3-2-4-6-22/h7-15,18,22,26,33H,2-6,16-17H2,1H3,(H,35,36)/t26-/m1/s1
InChIKey
RKZONAYEMAVZGF-AREMUKBSSA-N
Compound name
(2R)-2-[[2-[1-cyclohexyl-2-(furan-3-yl)benzimidazol-5-yl]acetyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.22638 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.23366 217.8
[M+Na]+ 524.21560 219.4
[M-H]- 500.21910 228.1
[M+NH4]+ 519.26020 222.4
[M+K]+ 540.18954 216.7
[M+H-H2O]+ 484.22364 207.7
[M+HCOO]- 546.22458 231.0
[M+CH3COO]- 560.24023 223.9
[M+Na-2H]- 522.20105 212.2
[M]+ 501.22583 218.2
[M]- 501.22693 218.2
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.