PubChemLite - Apimaysin (C27H28O13)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(=O)C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)O)O)C)O)O)O)O

InChI

InChI=1S/C27H28O13/c1-9-20(32)23(35)26(40-27-24(36)22(34)19(31)10(2)38-27)25(37-9)18-14(30)8-16-17(21(18)33)13(29)7-15(39-16)11-3-5-12(28)6-4-11/h3-10,19,22-28,30-31,33-36H,1-2H3

InChIKey

LCQVQAZLYBJMGJ-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-6-[4-hydroxy-6-methyl-5-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-2-(4-hydroxyphenyl)chromen-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]+	561.16028	231.3
[M+Na]+	583.14222	235.8
[M-H]-	559.14572	227.2
[M+NH4]+	578.18682	233.0
[M+K]+	599.11616	230.7
[M+H-H2O]+	543.15026	223.6
[M+HCOO]-	605.15120	235.1
[M+CH3COO]-	619.16685	251.9
[M+Na-2H]-	581.12767	254.6
[M]+	560.15245	242.5
[M]-	560.15355	242.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.16028

231.3

[M+Na]+

583.14222

235.8

[M-H]-

559.14572

227.2

[M+NH4]+

578.18682

233.0

[M+K]+

599.11616

230.7

[M+H-H2O]+

543.15026

223.6

[M+HCOO]-

605.15120

235.1

[M+CH3COO]-

619.16685

251.9

[M+Na-2H]-

581.12767

254.6

[M]+

560.15245

242.5

[M]-

560.15355

242.5

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

Apimaysin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe