PubChemLite - Robustaflavone hexacetate (C42H30O16)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC(=O)C)C4=C(C=CC(=C4)C5=CC(=O)C6=C(O5)C=C(C=C6OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C42H30O16/c1-19(43)51-27-10-7-25(8-11-27)33-17-31(50)41-38(57-33)18-37(55-23(5)47)39(42(41)56-24(6)48)29-13-26(9-12-32(29)53-21(3)45)34-16-30(49)40-35(54-22(4)46)14-28(52-20(2)44)15-36(40)58-34/h7-18H,1-6H3

InChIKey

GCYYGQGATQLHNK-UHFFFAOYSA-N

Compound name

[4-[5,7-diacetyloxy-6-[2-acetyloxy-5-(5,7-diacetyloxy-4-oxochromen-2-yl)phenyl]-4-oxochromen-2-yl]phenyl] 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]+	791.16068	267.7
[M+Na]+	813.14262	275.1
[M-H]-	789.14612	274.1
[M+NH4]+	808.18722	272.9
[M+K]+	829.11656	259.3
[M+H-H2O]+	773.15066	254.8
[M+HCOO]-	835.15160	274.1
[M+CH3COO]-	849.16725	298.9
[M+Na-2H]-	811.12807	290.7
[M]+	790.15285	301.6
[M]-	790.15395	301.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

791.16068

267.7

[M+Na]+

813.14262

275.1

[M-H]-

789.14612

274.1

[M+NH4]+

808.18722

272.9

[M+K]+

829.11656

259.3

[M+H-H2O]+

773.15066

254.8

[M+HCOO]-

835.15160

274.1

[M+CH3COO]-

849.16725

298.9

[M+Na-2H]-

811.12807

290.7

[M]+

790.15285

301.6

[M]-

790.15395

301.6

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

Robustaflavone hexacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe