PubChemLite - Delphinidin 3-(acetylglucoside) (C23H23O13)

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)O

InChI

InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1/t17-,19-,20+,21-,23-/m1/s1

InChIKey

QPXIWIXIRHZIMM-OXUVVOBNSA-O

Compound name

[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-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]+	508.12114	214.3
[M+Na]+	530.10308	225.7
[M+NH4]+	525.14768	215.7
[M+K]+	546.07702	227.0
[M-H]-	506.10658	218.0
[M+Na-2H]-	528.08853	213.0
[M]+	507.11331	216.7
[M]-	507.11441	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.12114

214.3

[M+Na]+

530.10308

225.7

[M+NH4]+

525.14768

215.7

[M+K]+

546.07702

227.0

[M-H]-

506.10658

218.0

[M+Na-2H]-

528.08853

213.0

[M]+

507.11331

216.7

[M]-

507.11441

216.7

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

Delphinidin 3-(acetylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe