PubChemLite - (-)-11-hydroxy-9,10-dihydrojasmonic acid 11-beta-d-glucoside (C18H30O9)

Structural Information

Molecular Formula

SMILES

CC(CCC[C@@H]1[C@H](CCC1=O)CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

InChI

InChI=1S/C18H30O9/c1-9(26-18-17(25)16(24)15(23)13(8-19)27-18)3-2-4-11-10(7-14(21)22)5-6-12(11)20/h9-11,13,15-19,23-25H,2-8H2,1H3,(H,21,22)/t9?,10-,11-,13-,15-,16+,17-,18-/m1/s1

InChIKey

QPYZJXJBZOQDGA-XGNCEZCHSA-N

Compound name

2-[(1R,2R)-3-oxo-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]cyclopentyl]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]+	391.19628	189.1
[M+Na]+	413.17822	190.6
[M-H]-	389.18172	188.6
[M+NH4]+	408.22282	197.4
[M+K]+	429.15216	189.7
[M+H-H2O]+	373.18626	183.6
[M+HCOO]-	435.18720	197.0
[M+CH3COO]-	449.20285	212.6
[M+Na-2H]-	411.16367	181.9
[M]+	390.18845	187.7
[M]-	390.18955	187.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.19628

189.1

[M+Na]+

413.17822

190.6

[M-H]-

389.18172

188.6

[M+NH4]+

408.22282

197.4

[M+K]+

429.15216

189.7

[M+H-H2O]+

373.18626

183.6

[M+HCOO]-

435.18720

197.0

[M+CH3COO]-

449.20285

212.6

[M+Na-2H]-

411.16367

181.9

[M]+

390.18845

187.7

[M]-

390.18955

187.7

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

(-)-11-hydroxy-9,10-dihydrojasmonic acid 11-beta-d-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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