PubChemLite - Geniposidic acid (C16H22O10)

Structural Information

Molecular Formula

SMILES

C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO

InChI

InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1

InChIKey

ZJDOESGVOWAULF-OGJQONSISA-N

Compound name

(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-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]+	375.12858	180.2
[M+Na]+	397.11052	184.0
[M-H]-	373.11402	181.0
[M+NH4]+	392.15512	188.2
[M+K]+	413.08446	184.1
[M+H-H2O]+	357.11856	175.0
[M+HCOO]-	419.11950	186.8
[M+CH3COO]-	433.13515	207.4
[M+Na-2H]-	395.09597	177.9
[M]+	374.12075	179.3
[M]-	374.12185	179.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.12858

180.2

[M+Na]+

397.11052

184.0

[M-H]-

373.11402

181.0

[M+NH4]+

392.15512

188.2

[M+K]+

413.08446

184.1

[M+H-H2O]+

357.11856

175.0

[M+HCOO]-

419.11950

186.8

[M+CH3COO]-

433.13515

207.4

[M+Na-2H]-

395.09597

177.9

[M]+

374.12075

179.3

[M]-

374.12185

179.3

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

Geniposidic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe