PubChemLite - 18066-00-7 (C23H37NO5S2)

Structural Information

Molecular Formula

SMILES

CC(C)CC1CN2C(CC1=O)C3(C=C(C(=CC3(C(C2CCO)CCO)S)OC)OC)S

InChI

InChI=1S/C23H37NO5S2/c1-14(2)9-15-13-24-17(6-8-26)16(5-7-25)22(30)11-19(28-3)20(29-4)12-23(22,31)21(24)10-18(15)27/h11-12,14-17,21,25-26,30-31H,5-10,13H2,1-4H3

InChIKey

OYFVDIFNKKTCLQ-UHFFFAOYSA-N

Compound name

6,7-bis(2-hydroxyethyl)-9,10-dimethoxy-3-(2-methylpropyl)-7a,11a-bis(sulfanyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-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]+	472.21858	200.9
[M+Na]+	494.20052	204.4
[M-H]-	470.20402	198.7
[M+NH4]+	489.24512	213.1
[M+K]+	510.17446	200.0
[M+H-H2O]+	454.20856	195.9
[M+HCOO]-	516.20950	198.0
[M+CH3COO]-	530.22515	233.5
[M+Na-2H]-	492.18597	200.3
[M]+	471.21075	206.3
[M]-	471.21185	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.21858

200.9

[M+Na]+

494.20052

204.4

[M-H]-

470.20402

198.7

[M+NH4]+

489.24512

213.1

[M+K]+

510.17446

200.0

[M+H-H2O]+

454.20856

195.9

[M+HCOO]-

516.20950

198.0

[M+CH3COO]-

530.22515

233.5

[M+Na-2H]-

492.18597

200.3

[M]+

471.21075

206.3

[M]-

471.21185

206.3

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

18066-00-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe