CID 490748

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

Structural Information

Molecular Formula
C27H27N3O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CC4=CC(=CC=C4)O)C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C27H27N3O5/c31-21-8-4-5-17(13-21)14-23(27(33)34)29-26(32)18-9-10-24-22(15-18)28-25(19-11-12-35-16-19)30(24)20-6-2-1-3-7-20/h4-5,8-13,15-16,20,23,31H,1-3,6-7,14H2,(H,29,32)(H,33,34)
InChIKey
POLLLJSOAQSPLK-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(3-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.19507 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.20235 208.7
[M+Na]+ 496.18429 211.2
[M-H]- 472.18779 218.1
[M+NH4]+ 491.22889 214.0
[M+K]+ 512.15823 207.5
[M+H-H2O]+ 456.19233 199.0
[M+HCOO]- 518.19327 222.2
[M+CH3COO]- 532.20892 215.3
[M+Na-2H]- 494.16974 204.9
[M]+ 473.19452 207.4
[M]- 473.19562 207.4
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.