PubChemLite - Dehydrorotenone (C23H20O6)

Structural Information

Molecular Formula

SMILES

CC(=C)C1CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC

InChI

InChI=1S/C23H20O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16H,1,8,10H2,2-4H3

InChIKey

GFERNZCCTZEIET-UHFFFAOYSA-N

Compound name

16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaen-12-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]+	393.13326	190.7
[M+Na]+	415.11520	201.0
[M-H]-	391.11870	200.5
[M+NH4]+	410.15980	204.1
[M+K]+	431.08914	200.2
[M+H-H2O]+	375.12324	183.6
[M+HCOO]-	437.12418	204.3
[M+CH3COO]-	451.13983	201.9
[M+Na-2H]-	413.10065	194.1
[M]+	392.12543	199.0
[M]-	392.12653	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.13326

190.7

[M+Na]+

415.11520

201.0

[M-H]-

391.11870

200.5

[M+NH4]+

410.15980

204.1

[M+K]+

431.08914

200.2

[M+H-H2O]+

375.12324

183.6

[M+HCOO]-

437.12418

204.3

[M+CH3COO]-

451.13983

201.9

[M+Na-2H]-

413.10065

194.1

[M]+

392.12543

199.0

[M]-

392.12653

199.0

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

Dehydrorotenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe