PubChemLite - Cyanidin 3-o-(6''-succinyl-glucoside) (C25H25O14)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CCC(=O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C25H24O14/c26-11-6-14(28)12-8-17(24(37-16(12)7-11)10-1-2-13(27)15(29)5-10)38-25-23(35)22(34)21(33)18(39-25)9-36-20(32)4-3-19(30)31/h1-2,5-8,18,21-23,25,33-35H,3-4,9H2,(H4-,26,27,28,29,30,31)/p+1/t18-,21-,22+,23-,25-/m1/s1

InChIKey

MIYGQTFETYBMKF-WVXUANQFSA-O

Compound name

4-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid

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]+	550.13173	218.5
[M+Na]+	572.11367	220.4
[M+NH4]+	567.15827	219.2
[M+K]+	588.08761	224.1
[M-H]-	548.11717	212.7
[M+Na-2H]-	570.09912	237.2
[M]+	549.12390	217.1
[M]-	549.12500	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.13173

218.5

[M+Na]+

572.11367

220.4

[M+NH4]+

567.15827

219.2

[M+K]+

588.08761

224.1

[M-H]-

548.11717

212.7

[M+Na-2H]-

570.09912

237.2

[M]+

549.12390

217.1

[M]-

549.12500

217.1

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

Cyanidin 3-o-(6''-succinyl-glucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe