PubChemLite - Chembl350391 (C34H34O10)

Structural Information

Molecular Formula

SMILES

CC1C(OC2=C(C1=O)C(=C3C(=C2)C(=C(C=C3O)OC)C4=C(C=C(C5=C(C6=C(C=C54)OC(C(C6=O)C)C)OC)OC)OC)O)C

InChI

InChI=1S/C34H34O10/c1-13-15(3)43-23-9-17-25(33(38)29(23)31(13)36)19(35)11-20(39-5)26(17)27-18-10-24-30(32(37)14(2)16(4)44-24)34(42-8)28(18)22(41-7)12-21(27)40-6/h9-16,35,38H,1-8H3

InChIKey

OGLPFNHXTUEWNW-UHFFFAOYSA-N

Compound name

5,6-dihydroxy-8-methoxy-2,3-dimethyl-9-(5,6,8-trimethoxy-2,3-dimethyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl)-2,3-dihydrobenzo[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]+	603.22248	252.3
[M+Na]+	625.20442	261.3
[M-H]-	601.20792	261.8
[M+NH4]+	620.24902	255.2
[M+K]+	641.17836	262.6
[M+H-H2O]+	585.21246	239.3
[M+HCOO]-	647.21340	258.4
[M+CH3COO]-	661.22905	272.5
[M+Na-2H]-	623.18987	248.6
[M]+	602.21465	264.1
[M]-	602.21575	264.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.22248

252.3

[M+Na]+

625.20442

261.3

[M-H]-

601.20792

261.8

[M+NH4]+

620.24902

255.2

[M+K]+

641.17836

262.6

[M+H-H2O]+

585.21246

239.3

[M+HCOO]-

647.21340

258.4

[M+CH3COO]-

661.22905

272.5

[M+Na-2H]-

623.18987

248.6

[M]+

602.21465

264.1

[M]-

602.21575

264.1

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

Chembl350391

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe