PubChemLite - Abscisic alcohol 11-glucoside (C21H32O8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)CC(C1(/C=C/C(=C/COC2C(C(C(C(O2)CO)O)O)O)/C)O)(C)C

InChI

InChI=1S/C21H32O8/c1-12(5-7-21(27)13(2)9-14(23)10-20(21,3)4)6-8-28-19-18(26)17(25)16(24)15(11-22)29-19/h5-7,9,15-19,22,24-27H,8,10-11H2,1-4H3/b7-5+,12-6+

InChIKey

PMGQCIZHFNQTAO-YTEPGLGFSA-N

Compound name

4-hydroxy-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypenta-1,3-dienyl]cyclohex-2-en-1-one

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]+	413.21700	194.7
[M+Na]+	435.19894	199.2
[M-H]-	411.20244	194.8
[M+NH4]+	430.24354	205.1
[M+K]+	451.17288	197.0
[M+H-H2O]+	395.20698	190.5
[M+HCOO]-	457.20792	201.8
[M+CH3COO]-	471.22357	217.2
[M+Na-2H]-	433.18439	191.6
[M]+	412.20917	193.6
[M]-	412.21027	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.21700

194.7

[M+Na]+

435.19894

199.2

[M-H]-

411.20244

194.8

[M+NH4]+

430.24354

205.1

[M+K]+

451.17288

197.0

[M+H-H2O]+

395.20698

190.5

[M+HCOO]-

457.20792

201.8

[M+CH3COO]-

471.22357

217.2

[M+Na-2H]-

433.18439

191.6

[M]+

412.20917

193.6

[M]-

412.21027

193.6

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

Abscisic alcohol 11-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe