PubChemLite - Meloside l (C27H30O16)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O

InChI

InChI=1S/C27H30O16/c28-6-15-20(35)23(38)26(43-27-24(39)22(37)19(34)16(7-29)42-27)25(41-15)18-12(33)5-14-17(21(18)36)11(32)4-13(40-14)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2

InChIKey

QWAZWXOCSOFIPS-UHFFFAOYSA-N

Compound name

6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

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]+	611.16068	232.3
[M+Na]+	633.14262	233.1
[M+NH4]+	628.18722	232.4
[M+K]+	649.11656	239.1
[M-H]-	609.14612	226.0
[M+Na-2H]-	631.12807	251.8
[M]+	610.15285	230.5
[M]-	610.15395	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.16068

232.3

[M+Na]+

633.14262

233.1

[M+NH4]+

628.18722

232.4

[M+K]+

649.11656

239.1

[M-H]-

609.14612

226.0

[M+Na-2H]-

631.12807

251.8

[M]+

610.15285

230.5

[M]-

610.15395

230.5

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

Meloside l

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe