67859-63-6 (C42H80O4S2Sn)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCCS[Sn](SCCOC(=O)CCCCCCC/C=C\CCCCCCCC)(C)C

InChI

InChI=1S/2C20H38O2S.2CH3.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23;;;/h2*9-10,23H,2-8,11-19H2,1H3;2*1H3;/q;;;;+2/p-2/b2*10-9-;;;

InChIKey

MFXDUVSSNLTXGV-BGSQTJHASA-L

Compound name

2-[dimethyl-[2-[(Z)-octadec-9-enoyl]oxyethylsulfanyl]stannyl]sulfanylethyl (Z)-octadec-9-enoate

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]+	833.459276	317.3
[M+Na]+	855.441218	318.5
[M-H]-	831.444724	296.0
[M+NH4]+	850.485823	319.3
[M+K]+	871.415158	325.4
[M+H-H2O]+	815.449260	313.8
[M+HCOO]-	877.450201	319.4
[M+CH3COO]-	891.465851	287.0
[M+Na-2H]-	853.426666	293.9
[M]+	832.45145142	318.1
[M]-	832.45254858	318.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

833.459276

317.3

[M+Na]+

855.441218

318.5

[M-H]-

831.444724

296.0

[M+NH4]+

850.485823

319.3

[M+K]+

871.415158

325.4

[M+H-H2O]+

815.449260

313.8

[M+HCOO]-

877.450201

319.4

[M+CH3COO]-

891.465851

287.0

[M+Na-2H]-

853.426666

293.9

[M]+

832.45145142

318.1

[M]-

832.45254858

318.1

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

67859-63-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe