PubChemLite - 24-acetyl- 25-cinnamoylvulgaroside (C36H48O8)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1(CCC2C3(CCCC(C3CCC2(C1CC(C4=CC(=O)OC4OC(=O)/C=C/C5=CC=CC=C5)O)C)(C)C)C)O

InChI

InChI=1S/C36H48O8/c1-23(37)42-22-36(41)19-15-28-34(4)17-9-16-33(2,3)27(34)14-18-35(28,5)29(36)21-26(38)25-20-31(40)44-32(25)43-30(39)13-12-24-10-7-6-8-11-24/h6-8,10-13,20,26-29,32,38,41H,9,14-19,21-22H2,1-5H3/b13-12+

InChIKey

IMXZIJOCFAKDPZ-OUKQBFOZSA-N

Compound name

[3-[2-[2-(acetyloxymethyl)-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] (E)-3-phenylprop-2-enoate

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]+	609.34218	244.8
[M+Na]+	631.32412	245.7
[M-H]-	607.32762	250.6
[M+NH4]+	626.36872	254.9
[M+K]+	647.29806	243.8
[M+H-H2O]+	591.33216	237.4
[M+HCOO]-	653.33310	246.0
[M+CH3COO]-	667.34875	257.8
[M+Na-2H]-	629.30957	239.4
[M]+	608.33435	243.7
[M]-	608.33545	243.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.34218

244.8

[M+Na]+

631.32412

245.7

[M-H]-

607.32762

250.6

[M+NH4]+

626.36872

254.9

[M+K]+

647.29806

243.8

[M+H-H2O]+

591.33216

237.4

[M+HCOO]-

653.33310

246.0

[M+CH3COO]-

667.34875

257.8

[M+Na-2H]-

629.30957

239.4

[M]+

608.33435

243.7

[M]-

608.33545

243.7

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

24-acetyl- 25-cinnamoylvulgaroside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe