CID 491277

(2s)-3-[1-(carboxymethyl)imidazol-4-yl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C26H27N5O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CN(C=N4)CC(=O)O)C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C26H27N5O6/c32-23(33)13-30-12-18(27-15-30)11-21(26(35)36)29-25(34)16-6-7-22-20(10-16)28-24(17-8-9-37-14-17)31(22)19-4-2-1-3-5-19/h6-10,12,14-15,19,21H,1-5,11,13H2,(H,29,34)(H,32,33)(H,35,36)/t21-/m0/s1
InChIKey
CBXHRDAWWIQKHZ-NRFANRHFSA-N
Compound name
(2S)-3-[1-(carboxymethyl)imidazol-4-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.19614 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.20342 210.2
[M+Na]+ 528.18536 212.9
[M-H]- 504.18886 218.9
[M+NH4]+ 523.22996 213.3
[M+K]+ 544.15930 210.8
[M+H-H2O]+ 488.19340 201.0
[M+HCOO]- 550.19434 223.2
[M+CH3COO]- 564.20999 216.4
[M+Na-2H]- 526.17081 204.5
[M]+ 505.19559 212.1
[M]- 505.19669 212.1
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.