PubChemLite - 18065-99-1 (C25H37NO3S2)

Structural Information

Molecular Formula

SMILES

CC(C)CC1CN2C(CC1=O)C3(C=C(C(=CC3(C(C2CC=C)CC=C)S)OC)OC)S

InChI

InChI=1S/C25H37NO3S2/c1-7-9-18-19(10-8-2)26-15-17(11-16(3)4)20(27)12-23(26)25(31)14-22(29-6)21(28-5)13-24(18,25)30/h7-8,13-14,16-19,23,30-31H,1-2,9-12,15H2,3-6H3

InChIKey

JARNUHJTHSIVFU-UHFFFAOYSA-N

Compound name

9,10-dimethoxy-3-(2-methylpropyl)-6,7-bis(prop-2-enyl)-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]+	464.22878	200.9
[M+Na]+	486.21072	205.7
[M-H]-	462.21422	201.4
[M+NH4]+	481.25532	214.9
[M+K]+	502.18466	199.8
[M+H-H2O]+	446.21876	194.9
[M+HCOO]-	508.21970	200.3
[M+CH3COO]-	522.23535	237.9
[M+Na-2H]-	484.19617	198.8
[M]+	463.22095	205.9
[M]-	463.22205	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.22878

200.9

[M+Na]+

486.21072

205.7

[M-H]-

462.21422

201.4

[M+NH4]+

481.25532

214.9

[M+K]+

502.18466

199.8

[M+H-H2O]+

446.21876

194.9

[M+HCOO]-

508.21970

200.3

[M+CH3COO]-

522.23535

237.9

[M+Na-2H]-

484.19617

198.8

[M]+

463.22095

205.9

[M]-

463.22205

205.9

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

18065-99-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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