Peonidin 3-(6''-p-coumaroyl-glucoside) (C31H29O13)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2OC4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O)O

InChI

InChI=1S/C31H28O13/c1-40-23-10-16(5-8-20(23)34)30-24(13-19-21(35)11-18(33)12-22(19)42-30)43-31-29(39)28(38)27(37)25(44-31)14-41-26(36)9-4-15-2-6-17(32)7-3-15/h2-13,25,27-29,31,37-39H,14H2,1H3,(H3-,32,33,34,35,36)/p+1/t25-,27-,28+,29-,31?/m1/s1

InChIKey

MFHMTMFSFNMTFQ-RJBRRTDCSA-O

Compound name

[(2R,3S,4S,5R)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)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]+	610.168076	246.2
[M+Na]+	632.150018	247.8
[M-H]-	608.153524	252.6
[M+NH4]+	627.194623	240.6
[M+K]+	648.123958	244.0
[M+H-H2O]+	592.158060	236.0
[M+HCOO]-	654.159001	249.8
[M+CH3COO]-	668.174651	246.9
[M+Na-2H]-	630.135466	261.2
[M]+	609.16025142	265.6
[M]-	609.16134858	265.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.168076

246.2

[M+Na]+

632.150018

247.8

[M-H]-

608.153524

252.6

[M+NH4]+

627.194623

240.6

[M+K]+

648.123958

244.0

[M+H-H2O]+

592.158060

236.0

[M+HCOO]-

654.159001

249.8

[M+CH3COO]-

668.174651

246.9

[M+Na-2H]-

630.135466

261.2

[M]+

609.16025142

265.6

[M]-

609.16134858

265.6

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

Peonidin 3-(6''-p-coumaroyl-glucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe