PubChemLite - 18065-98-0 (C27H45NO3S2)

Structural Information

Molecular Formula

SMILES

CCCCC1C(N2CC(C(=O)CC2C3(C1(C=C(C(=C3)OC)OC)S)S)CC(C)C)CCCC

InChI

InChI=1S/C27H45NO3S2/c1-7-9-11-20-21(12-10-8-2)28-17-19(13-18(3)4)22(29)14-25(28)27(33)16-24(31-6)23(30-5)15-26(20,27)32/h15-16,18-21,25,32-33H,7-14,17H2,1-6H3

InChIKey

MWSYJVHRGARHHU-UHFFFAOYSA-N

Compound name

6,7-dibutyl-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]+	496.29138	210.4
[M+Na]+	518.27332	213.7
[M-H]-	494.27682	210.4
[M+NH4]+	513.31792	223.3
[M+K]+	534.24726	208.7
[M+H-H2O]+	478.28136	204.0
[M+HCOO]-	540.28230	208.8
[M+CH3COO]-	554.29795	244.8
[M+Na-2H]-	516.25877	207.5
[M]+	495.28355	217.4
[M]-	495.28465	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.29138

210.4

[M+Na]+

518.27332

213.7

[M-H]-

494.27682

210.4

[M+NH4]+

513.31792

223.3

[M+K]+

534.24726

208.7

[M+H-H2O]+

478.28136

204.0

[M+HCOO]-

540.28230

208.8

[M+CH3COO]-

554.29795

244.8

[M+Na-2H]-

516.25877

207.5

[M]+

495.28355

217.4

[M]-

495.28465

217.4

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

18065-98-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe