PubChemLite - 2-feruloyl-1-sinapoylgentiobiose (C33H40O18)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC

InChI

InChI=1S/C33H40O18/c1-44-18-10-15(4-7-17(18)35)5-8-23(36)50-31-29(42)27(40)22(14-47-32-30(43)28(41)26(39)21(13-34)48-32)49-33(31)51-24(37)9-6-16-11-19(45-2)25(38)20(12-16)46-3/h4-12,21-22,26-35,38-43H,13-14H2,1-3H3/b8-5+,9-6+

InChIKey

QYKVHEQRAXPEEL-XVYDYJIPSA-N

Compound name

[4,5-dihydroxy-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-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]+	725.22872	254.6
[M+Na]+	747.21066	255.8
[M+NH4]+	742.25526	255.2
[M+K]+	763.18460	259.2
[M-H]-	723.21416	248.9
[M+Na-2H]-	745.19611	275.5
[M]+	724.22089	253.5
[M]-	724.22199	253.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

725.22872

254.6

[M+Na]+

747.21066

255.8

[M+NH4]+

742.25526

255.2

[M+K]+

763.18460

259.2

[M-H]-

723.21416

248.9

[M+Na-2H]-

745.19611

275.5

[M]+

724.22089

253.5

[M]-

724.22199

253.5

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

2-feruloyl-1-sinapoylgentiobiose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe