PubChemLite - Fonsecinone b (C32H28O11)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)CC(O5)(C)O)OC

InChI

InChI=1S/C32H28O11/c1-13-7-17(33)25-21(42-13)9-14-8-19(39-4)27(30(41-6)22(14)28(25)35)24-16-10-15(38-3)11-20(40-5)23(16)29(36)26-18(34)12-32(2,37)43-31(24)26/h7-11,35-37H,12H2,1-6H3

InChIKey

AMDZXTMMLFPGSD-UHFFFAOYSA-N

Compound name

7-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-5-hydroxy-6,8-dimethoxy-2-methylbenzo[g]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]+	589.17043	243.1
[M+Na]+	611.15237	253.7
[M-H]-	587.15587	252.3
[M+NH4]+	606.19697	247.5
[M+K]+	627.12631	255.7
[M+H-H2O]+	571.16041	229.8
[M+HCOO]-	633.16135	251.4
[M+CH3COO]-	647.17700	263.6
[M+Na-2H]-	609.13782	244.9
[M]+	588.16260	256.7
[M]-	588.16370	256.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.17043

243.1

[M+Na]+

611.15237

253.7

[M-H]-

587.15587

252.3

[M+NH4]+

606.19697

247.5

[M+K]+

627.12631

255.7

[M+H-H2O]+

571.16041

229.8

[M+HCOO]-

633.16135

251.4

[M+CH3COO]-

647.17700

263.6

[M+Na-2H]-

609.13782

244.9

[M]+

588.16260

256.7

[M]-

588.16370

256.7

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

Fonsecinone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe