PubChemLite - Chembl162235 (C35H36O10)

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)OC)C

InChI

InChI=1S/C35H36O10/c1-14-16(3)44-24-10-18-26(34(42-8)30(24)32(14)37)20(36)12-21(39-5)27(18)28-19-11-25-31(33(38)15(2)17(4)45-25)35(43-9)29(19)23(41-7)13-22(28)40-6/h10-17,36H,1-9H3

InChIKey

AVVKNYGJSXHIKG-UHFFFAOYSA-N

Compound name

6-hydroxy-5,8-dimethoxy-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]+	617.23811	256.5
[M+Na]+	639.22005	265.4
[M-H]-	615.22355	267.0
[M+NH4]+	634.26465	259.3
[M+K]+	655.19399	267.1
[M+H-H2O]+	599.22809	242.9
[M+HCOO]-	661.22903	263.6
[M+CH3COO]-	675.24468	276.7
[M+Na-2H]-	637.20550	252.5
[M]+	616.23028	270.0
[M]-	616.23138	270.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.23811

256.5

[M+Na]+

639.22005

265.4

[M-H]-

615.22355

267.0

[M+NH4]+

634.26465

259.3

[M+K]+

655.19399

267.1

[M+H-H2O]+

599.22809

242.9

[M+HCOO]-

661.22903

263.6

[M+CH3COO]-

675.24468

276.7

[M+Na-2H]-

637.20550

252.5

[M]+

616.23028

270.0

[M]-

616.23138

270.0

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

Chembl162235

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe