PubChemLite - 12-hydroxyjasmonic acid 12-o-beta-d-glucoside (C19H30O8)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCC/C=C\C[C@@H]2[C@H](CCC2=O)CC(=O)O)O)O)O

InChI

InChI=1S/C19H30O8/c1-2-14-16(23)17(24)18(25)19(27-14)26-9-5-3-4-6-12-11(10-15(21)22)7-8-13(12)20/h3-4,11-12,14,16-19,23-25H,2,5-10H2,1H3,(H,21,22)/b4-3-/t11-,12-,14-,16-,17+,18-,19-/m1/s1

InChIKey

MUTMEENBPQXSKZ-XHNXTXELSA-N

Compound name

2-[(1R,2R)-2-[(Z)-5-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxypent-2-enyl]-3-oxocyclopentyl]acetic 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]+	387.20134	190.4
[M+Na]+	409.18328	192.8
[M-H]-	385.18678	191.1
[M+NH4]+	404.22788	199.7
[M+K]+	425.15722	190.3
[M+H-H2O]+	369.19132	184.6
[M+HCOO]-	431.19226	200.4
[M+CH3COO]-	445.20791	212.7
[M+Na-2H]-	407.16873	183.9
[M]+	386.19351	189.4
[M]-	386.19461	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.20134

190.4

[M+Na]+

409.18328

192.8

[M-H]-

385.18678

191.1

[M+NH4]+

404.22788

199.7

[M+K]+

425.15722

190.3

[M+H-H2O]+

369.19132

184.6

[M+HCOO]-

431.19226

200.4

[M+CH3COO]-

445.20791

212.7

[M+Na-2H]-

407.16873

183.9

[M]+

386.19351

189.4

[M]-

386.19461

189.4

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

12-hydroxyjasmonic acid 12-o-beta-d-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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