PubChemLite - Ns00117353 (C19H25N2O6)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	378.17854	191.2
[M+Na]+	400.16048	196.1
[M-H]-	376.16398	193.5
[M+NH4]+	395.20508	197.2
[M+K]+	416.13442	186.9
[M+H-H2O]+	360.16852	186.1
[M+HCOO]-	422.16946	199.3
[M+CH3COO]-	436.18511	203.6
[M+Na-2H]-	398.14593	188.0
[M]+	377.17071	186.7
[M]-	377.17181	186.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.17854

191.2

[M+Na]+

400.16048

196.1

[M-H]-

376.16398

193.5

[M+NH4]+

395.20508

197.2

[M+K]+

416.13442

186.9

[M+H-H2O]+

360.16852

186.1

[M+HCOO]-

422.16946

199.3

[M+CH3COO]-

436.18511

203.6

[M+Na-2H]-

398.14593

188.0

[M]+

377.17071

186.7

[M]-

377.17181

186.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ns00117353

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe