PubChemLite - Glycerol trisinapate (C36H38O15)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCC(OC(=O)/C=C/C2=CC(=C(C(=C2)OC)O)OC)COC(=O)/C=C/C3=CC(=C(C(=C3)OC)O)OC

InChI

InChI=1S/C36H38O15/c1-43-25-13-21(14-26(44-2)34(25)40)7-10-31(37)49-19-24(51-33(39)12-9-23-17-29(47-5)36(42)30(18-23)48-6)20-50-32(38)11-8-22-15-27(45-3)35(41)28(16-22)46-4/h7-18,24,40-42H,19-20H2,1-6H3/b10-7+,11-8+,12-9+

InChIKey

FEUWBELGELLWPV-SRDSWEMOSA-N

Compound name

2,3-bis[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy]propyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)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]+	711.22835	257.1
[M+Na]+	733.21029	257.3
[M-H]-	709.21379	242.5
[M+NH4]+	728.25489	249.0
[M+K]+	749.18423	260.3
[M+H-H2O]+	693.21833	244.4
[M+HCOO]-	755.21927	255.8
[M+CH3COO]-	769.23492	275.8
[M+Na-2H]-	731.19574	248.2
[M]+	710.22052	238.7
[M]-	710.22162	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

711.22835

257.1

[M+Na]+

733.21029

257.3

[M-H]-

709.21379

242.5

[M+NH4]+

728.25489

249.0

[M+K]+

749.18423

260.3

[M+H-H2O]+

693.21833

244.4

[M+HCOO]-

755.21927

255.8

[M+CH3COO]-

769.23492

275.8

[M+Na-2H]-

731.19574

248.2

[M]+

710.22052

238.7

[M]-

710.22162

238.7

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

Glycerol trisinapate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe