PubChemLite - Rhusflavanone hexaacetate (C42H34O16)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC=C(C=C1)C2CC(=O)C3=C(O2)C=C(C(=C3C(=O)OC)C4=C5C(=C(C=C4C(=O)OC)C(=O)OC)C(=O)CC(O5)C6=CC=C(C=C6)C(=O)OC)C(=O)OC

InChI

InChI=1S/C42H34O16/c1-51-37(45)21-11-7-19(8-12-21)28-18-27(44)34-30(57-28)16-25(41(49)55-5)32(35(34)42(50)56-6)33-24(40(48)54-4)15-23(39(47)53-3)31-26(43)17-29(58-36(31)33)20-9-13-22(14-10-20)38(46)52-2/h7-16,28-29H,17-18H2,1-6H3

InChIKey

YDKRYKMGJXQVPO-UHFFFAOYSA-N

Compound name

dimethyl 6-[5,7-bis(methoxycarbonyl)-2-(4-methoxycarbonylphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-2-(4-methoxycarbonylphenyl)-4-oxo-2,3-dihydrochromene-5,7-dicarboxylate

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]+	795.19198	274.7
[M+Na]+	817.17392	279.2
[M-H]-	793.17742	278.6
[M+NH4]+	812.21852	278.1
[M+K]+	833.14786	265.6
[M+H-H2O]+	777.18196	261.4
[M+HCOO]-	839.18290	279.3
[M+CH3COO]-	853.19855	302.0
[M+Na-2H]-	815.15937	298.0
[M]+	794.18415	301.6
[M]-	794.18525	301.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

795.19198

274.7

[M+Na]+

817.17392

279.2

[M-H]-

793.17742

278.6

[M+NH4]+

812.21852

278.1

[M+K]+

833.14786

265.6

[M+H-H2O]+

777.18196

261.4

[M+HCOO]-

839.18290

279.3

[M+CH3COO]-

853.19855

302.0

[M+Na-2H]-

815.15937

298.0

[M]+

794.18415

301.6

[M]-

794.18525

301.6

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

Rhusflavanone hexaacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe