PubChemLite - 73713-76-5 (C31H37NO2S2)

Structural Information

Molecular Formula

SMILES

CCC(C)C1CN2CCC3=CC(=C(C=C3C2CC1(SC4=CC=CC=C4)SC5=CC=CC=C5)OC)OC

InChI

InChI=1S/C31H37NO2S2/c1-5-22(2)27-21-32-17-16-23-18-29(33-3)30(34-4)19-26(23)28(32)20-31(27,35-24-12-8-6-9-13-24)36-25-14-10-7-11-15-25/h6-15,18-19,22,27-28H,5,16-17,20-21H2,1-4H3

InChIKey

HVAOCDNQGANERI-UHFFFAOYSA-N

Compound name

3-butan-2-yl-9,10-dimethoxy-2,2-bis(phenylsulfanyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine

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]+	520.23384	220.9
[M+Na]+	542.21578	224.5
[M-H]-	518.21928	227.2
[M+NH4]+	537.26038	229.6
[M+K]+	558.18972	217.2
[M+H-H2O]+	502.22382	210.0
[M+HCOO]-	564.22476	222.6
[M+CH3COO]-	578.24041	225.8
[M+Na-2H]-	540.20123	220.0
[M]+	519.22601	222.9
[M]-	519.22711	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.23384

220.9

[M+Na]+

542.21578

224.5

[M-H]-

518.21928

227.2

[M+NH4]+

537.26038

229.6

[M+K]+

558.18972

217.2

[M+H-H2O]+

502.22382

210.0

[M+HCOO]-

564.22476

222.6

[M+CH3COO]-

578.24041

225.8

[M+Na-2H]-

540.20123

220.0

[M]+

519.22601

222.9

[M]-

519.22711

222.9

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

73713-76-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe