CID 154699597

Ns00117353

Structural Information

Molecular Formula
C19H25N2O6
SMILES
CC1=C(C(=CC=C1)[C@H](C)C2=C[N+](=CN2)C3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C
InChI
InChI=1S/C19H24N2O6/c1-9-5-4-6-12(10(9)2)11(3)13-7-21(8-20-13)18-16(24)14(22)15(23)17(27-18)19(25)26/h4-8,11,14-18,22-24H,1-3H3,(H,25,26)/p+1/t11-,14-,15-,16+,17-,18?/m0/s1
InChIKey
FREYOLUEFLYXMW-FJMDGSOVSA-O
Compound name
(2S,3S,4S,5R)-6-[5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazol-3-ium-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.17126 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.17854 188.8
[M+Na]+ 400.16048 199.9
[M+NH4]+ 395.20508 192.8
[M+K]+ 416.13442 200.9
[M-H]- 376.16398 191.8
[M+Na-2H]- 398.14593 190.2
[M]+ 377.17071 191.0
[M]- 377.17181 191.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.