PubChemLite - Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside (C37H39O19)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O

InChI

InChI=1S/C37H38O19/c1-50-23-9-16(8-20(41)28(23)43)35-24(12-19-21(52-35)10-18(40)11-22(19)53-36-33(48)31(46)29(44)25(13-38)55-36)54-37-34(49)32(47)30(45)26(56-37)14-51-27(42)7-4-15-2-5-17(39)6-3-15/h2-12,25-26,29-34,36-38,44-49H,13-14H2,1H3,(H3-,39,40,41,42,43)/p+1

InChIKey

ZGMRIMVMTYZQLM-UHFFFAOYSA-O

Compound name

[6-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-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]+	788.21584	263.0
[M+Na]+	810.19778	269.7
[M-H]-	786.20128	261.1
[M+NH4]+	805.24238	266.6
[M+K]+	826.17172	263.4
[M+H-H2O]+	770.20582	256.6
[M+HCOO]-	832.20676	267.9
[M+CH3COO]-	846.22241	271.2
[M+Na-2H]-	808.18323	289.7
[M]+	787.20801	289.0
[M]-	787.20911	289.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

788.21584

263.0

[M+Na]+

810.19778

269.7

[M-H]-

786.20128

261.1

[M+NH4]+

805.24238

266.6

[M+K]+

826.17172

263.4

[M+H-H2O]+

770.20582

256.6

[M+HCOO]-

832.20676

267.9

[M+CH3COO]-

846.22241

271.2

[M+Na-2H]-

808.18323

289.7

[M]+

787.20801

289.0

[M]-

787.20911

289.0

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

Petunidin 3-(6''-p-coumaryl-glucoside) 5-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe