PubChemLite - Gentiopicroside (C16H20O9)

Structural Information

Molecular Formula

SMILES

C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1

InChIKey

DUAGQYUORDTXOR-GPQRQXLASA-N

Compound name

(3S,4R)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-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]+	357.11800	179.1
[M+Na]+	379.09994	188.0
[M+NH4]+	374.14454	182.7
[M+K]+	395.07388	186.8
[M-H]-	355.10344	182.5
[M+Na-2H]-	377.08539	176.7
[M]+	356.11017	180.8
[M]-	356.11127	180.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.11800

179.1

[M+Na]+

379.09994

188.0

[M+NH4]+

374.14454

182.7

[M+K]+

395.07388

186.8

[M-H]-

355.10344

182.5

[M+Na-2H]-

377.08539

176.7

[M]+

356.11017

180.8

[M]-

356.11127

180.8

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

Gentiopicroside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe