PubChemLite - 25-cinnamoyl-vulgaroside (C34H46O7)

Structural Information

Molecular Formula

SMILES

CC1(CCCC2(C1CCC3(C2CCC(C3CC(C4=CC(=O)OC4OC(=O)/C=C/C5=CC=CC=C5)O)(CO)O)C)C)C

InChI

InChI=1S/C34H46O7/c1-31(2)15-8-16-32(3)25(31)13-17-33(4)26(32)14-18-34(39,21-35)27(33)20-24(36)23-19-29(38)41-30(23)40-28(37)12-11-22-9-6-5-7-10-22/h5-7,9-12,19,24-27,30,35-36,39H,8,13-18,20-21H2,1-4H3/b12-11+

InChIKey

SXPHINZZVYORPV-VAWYXSNFSA-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] (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]+	567.33162	233.3
[M+Na]+	589.31356	239.1
[M+NH4]+	584.35816	242.6
[M+K]+	605.28750	228.9
[M-H]-	565.31706	236.4
[M+Na-2H]-	587.29901	236.8
[M]+	566.32379	235.2
[M]-	566.32489	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.33162

233.3

[M+Na]+

589.31356

239.1

[M+NH4]+

584.35816

242.6

[M+K]+

605.28750

228.9

[M-H]-

565.31706

236.4

[M+Na-2H]-

587.29901

236.8

[M]+

566.32379

235.2

[M]-

566.32489

235.2

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

25-cinnamoyl-vulgaroside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe