PubChemLite - 8,11-dihydroxy-2-methyl-4-(2-methylprop-1-enyl)-2-[(e)-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)ethenyl]-3,4-dihydropyrano[3,2-c]xanthen-7-one (C36H28O10)

Structural Information

Molecular Formula

SMILES

CC(=CC1CC(OC2=C1C=CC3=C2OC4=C(C=CC(=C4C3=O)O)O)(C)/C=C/C5=CC(=C6C(=C5O)OC7=C(C6=O)C=CC=C7O)O)C

InChI

InChI=1S/C36H28O10/c1-16(2)13-18-15-36(3,46-33-19(18)7-8-21-30(43)26-22(37)9-10-24(39)34(26)45-32(21)33)12-11-17-14-25(40)27-29(42)20-5-4-6-23(38)31(20)44-35(27)28(17)41/h4-14,18,37-41H,15H2,1-3H3/b12-11+

InChIKey

QSAFXQIKPWJREW-VAWYXSNFSA-N

Compound name

8,11-dihydroxy-2-methyl-4-(2-methylprop-1-enyl)-2-[(E)-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)ethenyl]-3,4-dihydropyrano[3,2-c]xanthen-7-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]+	621.17558	253.7
[M+Na]+	643.15752	263.5
[M-H]-	619.16102	261.6
[M+NH4]+	638.20212	254.7
[M+K]+	659.13146	263.5
[M+H-H2O]+	603.16556	239.5
[M+HCOO]-	665.16650	256.8
[M+CH3COO]-	679.18215	258.2
[M+Na-2H]-	641.14297	255.1
[M]+	620.16775	261.8
[M]-	620.16885	261.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.17558

253.7

[M+Na]+

643.15752

263.5

[M-H]-

619.16102

261.6

[M+NH4]+

638.20212

254.7

[M+K]+

659.13146

263.5

[M+H-H2O]+

603.16556

239.5

[M+HCOO]-

665.16650

256.8

[M+CH3COO]-

679.18215

258.2

[M+Na-2H]-

641.14297

255.1

[M]+

620.16775

261.8

[M]-

620.16885

261.8

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

8,11-dihydroxy-2-methyl-4-(2-methylprop-1-enyl)-2-[(e)-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)ethenyl]-3,4-dihydropyrano[3,2-c]xanthen-7-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe