Rotenone (C23H22O6)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC

InChI

InChI=1S/C23H22O6/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/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1

InChIKey

JUVIOZPCNVVQFO-HBGVWJBISA-N

Compound name

(1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-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]+	395.14891	191.3
[M+Na]+	417.13085	199.6
[M-H]-	393.13435	200.1
[M+NH4]+	412.17545	204.4
[M+K]+	433.10479	198.8
[M+H-H2O]+	377.13889	184.4
[M+HCOO]-	439.13983	202.0
[M+CH3COO]-	453.15548	201.5
[M+Na-2H]-	415.11630	193.0
[M]+	394.14108	196.7
[M]-	394.14218	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.14891

191.3

[M+Na]+

417.13085

199.6

[M-H]-

393.13435

200.1

[M+NH4]+

412.17545

204.4

[M+K]+

433.10479

198.8

[M+H-H2O]+

377.13889

184.4

[M+HCOO]-

439.13983

202.0

[M+CH3COO]-

453.15548

201.5

[M+Na-2H]-

415.11630

193.0

[M]+

394.14108

196.7

[M]-

394.14218

196.7

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

Rotenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe