PubChemLite - Ns00117761 (C19H24N2O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)[C@H](C)C2=CN=CN2C3[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)13-7-20-8-21(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)/t11-,14-,15-,16+,17-,18?/m0/s1

InChIKey

WITSQVDDNFJZMV-FJMDGSOVSA-N

Compound name

(2S,3S,4S,5R)-6-[5-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-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]+	377.17070	189.0
[M+Na]+	399.15264	194.9
[M-H]-	375.15614	192.5
[M+NH4]+	394.19724	196.2
[M+K]+	415.12658	192.1
[M+H-H2O]+	359.16068	181.1
[M+HCOO]-	421.16162	199.1
[M+CH3COO]-	435.17727	213.4
[M+Na-2H]-	397.13809	183.4
[M]+	376.16287	187.8
[M]-	376.16397	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.17070

189.0

[M+Na]+

399.15264

194.9

[M-H]-

375.15614

192.5

[M+NH4]+

394.19724

196.2

[M+K]+

415.12658

192.1

[M+H-H2O]+

359.16068

181.1

[M+HCOO]-

421.16162

199.1

[M+CH3COO]-

435.17727

213.4

[M+Na-2H]-

397.13809

183.4

[M]+

376.16287

187.8

[M]-

376.16397

187.8

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

Ns00117761

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe