PubChemLite - 24,25-diacetylvulgaroside (C29H44O8)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1(CCC2C3(CCCC(C3CCC2(C1CC(C4=CC(=O)OC4OC(=O)C)O)C)(C)C)C)O

InChI

InChI=1S/C29H44O8/c1-17(30)35-16-29(34)13-9-22-27(5)11-7-10-26(3,4)21(27)8-12-28(22,6)23(29)15-20(32)19-14-24(33)37-25(19)36-18(2)31/h14,20-23,25,32,34H,7-13,15-16H2,1-6H3

InChIKey

CQEKWFACITVTKT-UHFFFAOYSA-N

Compound name

[1-[2-(2-acetyloxy-5-oxo-2H-furan-3-yl)-2-hydroxyethyl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl 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]+	521.31088	220.0
[M+Na]+	543.29282	222.6
[M-H]-	519.29632	223.6
[M+NH4]+	538.33742	234.7
[M+K]+	559.26676	222.1
[M+H-H2O]+	503.30086	216.2
[M+HCOO]-	565.30180	222.2
[M+CH3COO]-	579.31745	243.0
[M+Na-2H]-	541.27827	216.8
[M]+	520.30305	220.4
[M]-	520.30415	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.31088

220.0

[M+Na]+

543.29282

222.6

[M-H]-

519.29632

223.6

[M+NH4]+

538.33742

234.7

[M+K]+

559.26676

222.1

[M+H-H2O]+

503.30086

216.2

[M+HCOO]-

565.30180

222.2

[M+CH3COO]-

579.31745

243.0

[M+Na-2H]-

541.27827

216.8

[M]+

520.30305

220.4

[M]-

520.30415

220.4

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

24,25-diacetylvulgaroside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe