PubChemLite - 2'',4''-diacetylafzelin (C25H24O12)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC(=O)C)O)OC(=O)C

InChI

InChI=1S/C25H24O12/c1-10-21(34-11(2)26)20(32)24(35-12(3)27)25(33-10)37-23-19(31)18-16(30)8-15(29)9-17(18)36-22(23)13-4-6-14(28)7-5-13/h4-10,20-21,24-25,28-30,32H,1-3H3

InChIKey

VWQNZPASHLNLEM-UHFFFAOYSA-N

Compound name

[5-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 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]+	517.13408	215.9
[M+Na]+	539.11602	221.6
[M-H]-	515.11952	223.5
[M+NH4]+	534.16062	217.2
[M+K]+	555.08996	224.3
[M+H-H2O]+	499.12406	205.7
[M+HCOO]-	561.12500	225.0
[M+CH3COO]-	575.14065	242.4
[M+Na-2H]-	537.10147	213.2
[M]+	516.12625	222.7
[M]-	516.12735	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.13408

215.9

[M+Na]+

539.11602

221.6

[M-H]-

515.11952

223.5

[M+NH4]+

534.16062

217.2

[M+K]+

555.08996

224.3

[M+H-H2O]+

499.12406

205.7

[M+HCOO]-

561.12500

225.0

[M+CH3COO]-

575.14065

242.4

[M+Na-2H]-

537.10147

213.2

[M]+

516.12625

222.7

[M]-

516.12735

222.7

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

2'',4''-diacetylafzelin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe