PubChemLite - Peonidin 3-lathyroside (C27H31O15)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)O)O)O)O)O

InChI

InChI=1S/C27H30O15/c1-37-17-4-10(2-3-13(17)30)24-18(7-12-14(31)5-11(29)6-16(12)39-24)40-27-25(22(35)21(34)19(8-28)41-27)42-26-23(36)20(33)15(32)9-38-26/h2-7,15,19-23,25-28,32-36H,8-9H2,1H3,(H2-,29,30,31)/p+1

InChIKey

PYUGATAPBPHGFK-UHFFFAOYSA-O

Compound name

2-[2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

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]+	596.17358	229.2
[M+Na]+	618.15552	230.1
[M+NH4]+	613.20012	229.2
[M+K]+	634.12946	235.9
[M-H]-	594.15902	222.8
[M+Na-2H]-	616.14097	247.9
[M]+	595.16575	227.2
[M]-	595.16685	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.17358

229.2

[M+Na]+

618.15552

230.1

[M+NH4]+

613.20012

229.2

[M+K]+

634.12946

235.9

[M-H]-

594.15902

222.8

[M+Na-2H]-

616.14097

247.9

[M]+

595.16575

227.2

[M]-

595.16685

227.2

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

Peonidin 3-lathyroside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe