PubChemLite - Chembl159251 (C36H38O10)

Structural Information

Molecular Formula

SMILES

CC1C(OC2=C(C1=O)C(=C3C(=C2)C(=C(C=C3OC)OC)C4=C(C=C(C5=C(C6=C(C=C54)OC(C(C6=O)C)C)OC)OC)OC)OC)C

InChI

InChI=1S/C36H38O10/c1-15-17(3)45-25-11-19-27(21(39-5)13-23(41-7)29(19)35(43-9)31(25)33(15)37)28-20-12-26-32(34(38)16(2)18(4)46-26)36(44-10)30(20)24(42-8)14-22(28)40-6/h11-18H,1-10H3

InChIKey

OCRVGWPWFKIKHY-UHFFFAOYSA-N

Compound name

5,6,8-trimethoxy-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]+	631.25378	260.7
[M+Na]+	653.23572	269.6
[M-H]-	629.23922	272.2
[M+NH4]+	648.28032	263.6
[M+K]+	669.20966	271.7
[M+H-H2O]+	613.24376	246.5
[M+HCOO]-	675.24470	268.8
[M+CH3COO]-	689.26035	280.8
[M+Na-2H]-	651.22117	256.5
[M]+	630.24595	275.9
[M]-	630.24705	275.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.25378

260.7

[M+Na]+

653.23572

269.6

[M-H]-

629.23922

272.2

[M+NH4]+

648.28032

263.6

[M+K]+

669.20966

271.7

[M+H-H2O]+

613.24376

246.5

[M+HCOO]-

675.24470

268.8

[M+CH3COO]-

689.26035

280.8

[M+Na-2H]-

651.22117

256.5

[M]+

630.24595

275.9

[M]-

630.24705

275.9

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

Chembl159251

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe