PubChemLite - Rubraflavone d (C30H32O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC1=C(OC2=CC3=C(C=CC(O3)(C)C)C(=C2C1=O)O)C4=C(C=C(C=C4)O)O)/C)C

InChI

InChI=1S/C30H32O6/c1-17(2)7-6-8-18(3)9-11-22-28(34)26-25(35-29(22)20-12-10-19(31)15-23(20)32)16-24-21(27(26)33)13-14-30(4,5)36-24/h7,9-10,12-16,31-33H,6,8,11H2,1-5H3/b18-9+

InChIKey

SKCPIJZMAFLOJW-GIJQJNRQSA-N

Compound name

8-(2,4-dihydroxyphenyl)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-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]+	489.22716	223.7
[M+Na]+	511.20910	231.3
[M-H]-	487.21260	229.7
[M+NH4]+	506.25370	230.8
[M+K]+	527.18304	227.7
[M+H-H2O]+	471.21714	214.6
[M+HCOO]-	533.21808	233.1
[M+CH3COO]-	547.23373	240.6
[M+Na-2H]-	509.19455	222.0
[M]+	488.21933	228.7
[M]-	488.22043	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.22716

223.7

[M+Na]+

511.20910

231.3

[M-H]-

487.21260

229.7

[M+NH4]+

506.25370

230.8

[M+K]+

527.18304

227.7

[M+H-H2O]+

471.21714

214.6

[M+HCOO]-

533.21808

233.1

[M+CH3COO]-

547.23373

240.6

[M+Na-2H]-

509.19455

222.0

[M]+

488.21933

228.7

[M]-

488.22043

228.7

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

Rubraflavone d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe