PubChemLite - 6-o-p-coumaroyl-1,2-digalloylglucose (C29H26O16)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C/C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O

InChI

InChI=1S/C29H26O16/c30-15-4-1-12(2-5-15)3-6-21(35)42-11-20-24(38)25(39)26(44-27(40)13-7-16(31)22(36)17(32)8-13)29(43-20)45-28(41)14-9-18(33)23(37)19(34)10-14/h1-10,20,24-26,29-34,36-39H,11H2/b6-3+

InChIKey

QDSDUIWGMCGLHI-ZZXKWVIFSA-N

Compound name

[4,5-dihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate

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]+	631.12938	233.9
[M+Na]+	653.11132	238.4
[M-H]-	629.11482	233.2
[M+NH4]+	648.15592	236.0
[M+K]+	669.08526	230.1
[M+H-H2O]+	613.11936	219.6
[M+HCOO]-	675.12030	237.9
[M+CH3COO]-	689.13595	256.1
[M+Na-2H]-	651.09677	256.4
[M]+	630.12155	248.0
[M]-	630.12265	248.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.12938

233.9

[M+Na]+

653.11132

238.4

[M-H]-

629.11482

233.2

[M+NH4]+

648.15592

236.0

[M+K]+

669.08526

230.1

[M+H-H2O]+

613.11936

219.6

[M+HCOO]-

675.12030

237.9

[M+CH3COO]-

689.13595

256.1

[M+Na-2H]-

651.09677

256.4

[M]+

630.12155

248.0

[M]-

630.12265

248.0

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

6-o-p-coumaroyl-1,2-digalloylglucose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe