PubChemLite - Peonidin 3-(6''-malonyl-glucoside) (C25H25O14)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O

InChI

InChI=1S/C25H24O14/c1-35-16-4-10(2-3-13(16)27)24-17(7-12-14(28)5-11(26)6-15(12)37-24)38-25-23(34)22(33)21(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,21-23,25,32-34H,8-9H2,1H3,(H3-,26,27,28,29,30)/p+1/t18-,21-,22+,23-,25-/m1/s1

InChIKey

CKJPGRXYFVEMFF-WVXUANQFSA-O

Compound name

3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic 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	221.9
[M+Na]+	572.11367	232.2
[M+NH4]+	567.15827	222.3
[M+K]+	588.08761	225.0
[M-H]-	548.11717	225.0
[M+Na-2H]-	570.09912	238.2
[M]+	549.12390	223.9
[M]-	549.12500	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.13173

221.9

[M+Na]+

572.11367

232.2

[M+NH4]+

567.15827

222.3

[M+K]+

588.08761

225.0

[M-H]-

548.11717

225.0

[M+Na-2H]-

570.09912

238.2

[M]+

549.12390

223.9

[M]-

549.12500

223.9

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

Peonidin 3-(6''-malonyl-glucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe