PubChemLite - Cyanidin 3-(6''-acetyl-galactoside) (C23H23O12)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)O)O)O

InChI

InChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,18-21,23,29-31H,8H2,1H3,(H3-,25,26,27,28)/p+1/t18-,19+,20+,21-,23-/m1/s1

InChIKey

HBXXDBKJLPLXPR-DLBZZEGUSA-O

Compound name

[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

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]+	492.12624	214.3
[M+Na]+	514.10818	218.4
[M-H]-	490.11168	218.4
[M+NH4]+	509.15278	214.3
[M+K]+	530.08212	214.1
[M+H-H2O]+	474.11622	206.9
[M+HCOO]-	536.11716	219.7
[M+CH3COO]-	550.13281	224.2
[M+Na-2H]-	512.09363	215.0
[M]+	491.11841	216.0
[M]-	491.11951	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.12624

214.3

[M+Na]+

514.10818

218.4

[M-H]-

490.11168

218.4

[M+NH4]+

509.15278

214.3

[M+K]+

530.08212

214.1

[M+H-H2O]+

474.11622

206.9

[M+HCOO]-

536.11716

219.7

[M+CH3COO]-

550.13281

224.2

[M+Na-2H]-

512.09363

215.0

[M]+

491.11841

216.0

[M]-

491.11951

216.0

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

Cyanidin 3-(6''-acetyl-galactoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe