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]+	377.170696	189.0
[M+Na]+	399.152638	194.9
[M-H]-	375.156144	192.5
[M+NH4]+	394.197243	196.2
[M+K]+	415.126578	192.1
[M+H-H2O]+	359.160680	181.1
[M+HCOO]-	421.161621	199.1
[M+CH3COO]-	435.177271	213.4
[M+Na-2H]-	397.138086	183.4
[M]+	376.16287142	187.8
[M]-	376.16396858	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.170696

189.0

[M+Na]+

399.152638

194.9

[M-H]-

375.156144

192.5

[M+NH4]+

394.197243

196.2

[M+K]+

415.126578

192.1

[M+H-H2O]+

359.160680

181.1

[M+HCOO]-

421.161621

199.1

[M+CH3COO]-

435.177271

213.4

[M+Na-2H]-

397.138086

183.4

[M]+

376.16287142

187.8

[M]-

376.16396858

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