PubChemLite - Peonidin 3-o-(6-o-acetyl-beta-d-glucoside) (C24H25O12)

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)OC)O)O)O)O)O

InChI

InChI=1S/C24H24O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8,19-22,24,29-31H,9H2,1-2H3,(H2-,26,27,28)/p+1/t19-,20-,21+,22-,24-/m1/s1

InChIKey

MBSKDCPWFSMEFD-WKKMNAASSA-O

Compound name

[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)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]+	506.14188	215.3
[M+Na]+	528.12382	227.8
[M+NH4]+	523.16842	217.8
[M+K]+	544.09776	227.5
[M-H]-	504.12732	220.3
[M+Na-2H]-	526.10927	215.6
[M]+	505.13405	218.4
[M]-	505.13515	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.14188

215.3

[M+Na]+

528.12382

227.8

[M+NH4]+

523.16842

217.8

[M+K]+

544.09776

227.5

[M-H]-

504.12732

220.3

[M+Na-2H]-

526.10927

215.6

[M]+

505.13405

218.4

[M]-

505.13515

218.4

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

Peonidin 3-o-(6-o-acetyl-beta-d-glucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe