CID 205470

18065-96-8

Structural Information

Molecular Formula

C₂₃H₃₇NO₃S₂

SMILES

CCC1C(N2CC(C(=O)CC2C3(C1(C=C(C(=C3)OC)OC)S)S)CC(C)C)CC

InChI

InChI=1S/C23H37NO3S2/c1-7-16-17(8-2)24-13-15(9-14(3)4)18(25)10-21(24)23(29)12-20(27-6)19(26-5)11-22(16,23)28/h11-12,14-17,21,28-29H,7-10,13H2,1-6H3

InChIKey

AGUDVMMCPFWQOM-UHFFFAOYSA-N

Compound name

6,7-diethyl-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

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 439.2215 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

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]+	440.228776	194.9
[M+Na]+	462.210718	200.0
[M-H]-	438.214224	195.8
[M+NH4]+	457.255323	210.1
[M+K]+	478.184658	195.7
[M+H-H2O]+	422.218760	189.1
[M+HCOO]-	484.219701	194.5
[M+CH3COO]-	498.235351	233.6
[M+Na-2H]-	460.196166	193.5
[M]+	439.22095142	200.7
[M]-	439.22204858	200.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.