CID 491248

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

Structural Information

Molecular Formula
C27H25Br2N3O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC(=C(C(=C4)Br)O)Br)C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C27H25Br2N3O5/c28-19-10-15(11-20(29)24(19)33)12-22(27(35)36)31-26(34)16-6-7-23-21(13-16)30-25(17-8-9-37-14-17)32(23)18-4-2-1-3-5-18/h6-11,13-14,18,22,33H,1-5,12H2,(H,31,34)(H,35,36)/t22-/m0/s1
InChIKey
HFFYUCJSGNBJQF-QFIPXVFZSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.0161 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.02338 221.0
[M+Na]+ 652.00532 225.2
[M-H]- 628.00882 231.5
[M+NH4]+ 647.04992 227.2
[M+K]+ 667.97926 213.1
[M+H-H2O]+ 612.01336 226.8
[M+HCOO]- 674.01430 228.4
[M+CH3COO]- 688.02995 227.8
[M+Na-2H]- 649.99077 216.9
[M]+ 629.01555 253.4
[M]- 629.01665 253.4
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.