PubChemLite - Chromene glucoside (C19H24O9)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=O)O)C=CC(O2)(C)C

InChI

InChI=1S/C19H24O9/c1-8-16(27-18-15(25)14(24)13(23)11(7-21)26-18)10(6-20)12(22)9-4-5-19(2,3)28-17(8)9/h4-6,11,13-15,18,21-25H,7H2,1-3H3/t11-,13-,14+,15-,18+/m1/s1

InChIKey

AGBSYAOZFIUAOO-YYZLIPTLSA-N

Compound name

5-hydroxy-2,2,8-trimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromene-6-carbaldehyde

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]+	397.14931	190.7
[M+Na]+	419.13125	198.3
[M-H]-	395.13475	193.8
[M+NH4]+	414.17585	199.6
[M+K]+	435.10519	198.1
[M+H-H2O]+	379.13929	184.2
[M+HCOO]-	441.14023	199.1
[M+CH3COO]-	455.15588	217.0
[M+Na-2H]-	417.11670	191.1
[M]+	396.14148	193.8
[M]-	396.14258	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.14931

190.7

[M+Na]+

419.13125

198.3

[M-H]-

395.13475

193.8

[M+NH4]+

414.17585

199.6

[M+K]+

435.10519

198.1

[M+H-H2O]+

379.13929

184.2

[M+HCOO]-

441.14023

199.1

[M+CH3COO]-

455.15588

217.0

[M+Na-2H]-

417.11670

191.1

[M]+

396.14148

193.8

[M]-

396.14258

193.8

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

Chromene glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe