PubChemLite - Cyanidin 3-(6''-ferulylglucoside) 5-glucoside (C37H39O19)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O

InChI

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

InChIKey

NDRLBVWGLKJENX-UHFFFAOYSA-O

Compound name

[6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)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.

Cyanidin 3-(6''-ferulylglucoside) 5-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe