PubChemLite - Scorzoside (C21H30O8)

Structural Information

Molecular Formula

SMILES

CC1C2CC(C(=C)C3CCC(=C)C3C2OC1=O)OC4C(C(C(C(O4)CO)O)O)O

InChI

InChI=1S/C21H30O8/c1-8-4-5-11-9(2)13(6-12-10(3)20(26)29-19(12)15(8)11)27-21-18(25)17(24)16(23)14(7-22)28-21/h10-19,21-25H,1-2,4-7H2,3H3

InChIKey

RCMFOCNCKTYXQN-UHFFFAOYSA-N

Compound name

3-methyl-6,9-dimethylidene-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-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]+	411.20134	196.2
[M+Na]+	433.18328	199.3
[M-H]-	409.18678	201.4
[M+NH4]+	428.22788	206.7
[M+K]+	449.15722	200.0
[M+H-H2O]+	393.19132	193.9
[M+HCOO]-	455.19226	201.1
[M+CH3COO]-	469.20791	221.6
[M+Na-2H]-	431.16873	188.8
[M]+	410.19351	190.2
[M]-	410.19461	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.20134

196.2

[M+Na]+

433.18328

199.3

[M-H]-

409.18678

201.4

[M+NH4]+

428.22788

206.7

[M+K]+

449.15722

200.0

[M+H-H2O]+

393.19132

193.9

[M+HCOO]-

455.19226

201.1

[M+CH3COO]-

469.20791

221.6

[M+Na-2H]-

431.16873

188.8

[M]+

410.19351

190.2

[M]-

410.19461

190.2

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

Scorzoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe