4-(4-hydroxyphenyl)-2-butanone o-[2-galloyl-6-p-coumaroylglucoside] (C32H32O13)

Structural Information

Molecular Formula

SMILES

CC(=O)CCC1=CC=C(C=C1)OC2C(C(C(C(O2)COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

InChI

InChI=1S/C32H32O13/c1-17(33)2-3-18-6-11-22(12-7-18)43-32-30(45-31(41)20-14-23(35)27(38)24(36)15-20)29(40)28(39)25(44-32)16-42-26(37)13-8-19-4-9-21(34)10-5-19/h4-15,25,28-30,32,34-36,38-40H,2-3,16H2,1H3/b13-8+

InChIKey

QIEOAEKNEKYVTH-MDWZMJQESA-N

Compound name

[4,5-dihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2-[4-(3-oxobutyl)phenoxy]oxan-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]+	625.191546	241.1
[M+Na]+	647.173488	240.7
[M-H]-	623.176994	245.9
[M+NH4]+	642.218093	235.7
[M+K]+	663.147428	242.0
[M+H-H2O]+	607.181530	229.2
[M+HCOO]-	669.182471	246.7
[M+CH3COO]-	683.198121	257.3
[M+Na-2H]-	645.158936	233.1
[M]+	624.18372142	243.8
[M]-	624.18481858	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.191546

241.1

[M+Na]+

647.173488

240.7

[M-H]-

623.176994

245.9

[M+NH4]+

642.218093

235.7

[M+K]+

663.147428

242.0

[M+H-H2O]+

607.181530

229.2

[M+HCOO]-

669.182471

246.7

[M+CH3COO]-

683.198121

257.3

[M+Na-2H]-

645.158936

233.1

[M]+

624.18372142

243.8

[M]-

624.18481858

243.8

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

4-(4-hydroxyphenyl)-2-butanone o-[2-galloyl-6-p-coumaroylglucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe