PubChemLite - 25-acetylvulgaroside (C27H42O7)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1C(=CC(=O)O1)C(CC2C3(CCC4C(CCCC4(C3CCC2(CO)O)C)(C)C)C)O

InChI

InChI=1S/C27H42O7/c1-16(29)33-23-17(13-22(31)34-23)18(30)14-21-26(5)11-7-19-24(2,3)9-6-10-25(19,4)20(26)8-12-27(21,32)15-28/h13,18-21,23,28,30,32H,6-12,14-15H2,1-5H3

InChIKey

QNZZHRCSGTYEAW-UHFFFAOYSA-N

Compound name

[3-[1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]ethyl]-5-oxo-2H-furan-2-yl] acetate

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]+	479.30034	210.1
[M+Na]+	501.28228	214.6
[M+NH4]+	496.32688	219.8
[M+K]+	517.25622	206.4
[M-H]-	477.28578	210.9
[M+Na-2H]-	499.26773	211.8
[M]+	478.29251	211.1
[M]-	478.29361	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.30034

210.1

[M+Na]+

501.28228

214.6

[M+NH4]+

496.32688

219.8

[M+K]+

517.25622

206.4

[M-H]-

477.28578

210.9

[M+Na-2H]-

499.26773

211.8

[M]+

478.29251

211.1

[M]-

478.29361

211.1

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

25-acetylvulgaroside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe