PubChemLite - Scabellone b (C34H42O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC1=C2C(=CC(=C1O)OC)OC(C3=C2C(=O)C=C(C3=O)OC)/C=C(\C)/CCC=C(C)C)/C)C

InChI

InChI=1S/C34H42O6/c1-20(2)11-9-13-22(5)15-16-24-30-27(19-29(39-8)33(24)36)40-26(17-23(6)14-10-12-21(3)4)32-31(30)25(35)18-28(38-7)34(32)37/h11-12,15,17-19,26,36H,9-10,13-14,16H2,1-8H3/b22-15+,23-17+

InChIKey

GZXCSQGJSPFYAR-YYZDAUDSSA-N

Compound name

6-[(1E)-2,6-dimethylhepta-1,5-dienyl]-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-3,8-dimethoxy-6H-benzo[c]chromene-7,10-dione

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]+	547.30544	237.5
[M+Na]+	569.28738	241.1
[M-H]-	545.29088	240.2
[M+NH4]+	564.33198	242.9
[M+K]+	585.26132	236.4
[M+H-H2O]+	529.29542	229.2
[M+HCOO]-	591.29636	245.4
[M+CH3COO]-	605.31201	258.8
[M+Na-2H]-	567.27283	228.1
[M]+	546.29761	244.0
[M]-	546.29871	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.30544

237.5

[M+Na]+

569.28738

241.1

[M-H]-

545.29088

240.2

[M+NH4]+

564.33198

242.9

[M+K]+

585.26132

236.4

[M+H-H2O]+

529.29542

229.2

[M+HCOO]-

591.29636

245.4

[M+CH3COO]-

605.31201

258.8

[M+Na-2H]-

567.27283

228.1

[M]+

546.29761

244.0

[M]-

546.29871

244.0

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

Scabellone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe