PubChemLite - 67907-15-7 (C38H56O8S2Sn)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCS[Sn](C)(C)SCCOC(=O)C2=CC=CC=C2C(=O)OCCCCCC(C)C

InChI

InChI=1S/2C18H26O4S.2CH3.Sn/c2*1-14(2)8-4-3-7-11-21-17(19)15-9-5-6-10-16(15)18(20)22-12-13-23;;;/h2*5-6,9-10,14,23H,3-4,7-8,11-13H2,1-2H3;2*1H3;/q;;;;+2/p-2

InChIKey

YMPUMNKAEHYGQG-UHFFFAOYSA-L

Compound name

2-O-[2-[dimethyl-[2-[2-(6-methylheptoxycarbonyl)benzoyl]oxyethylsulfanyl]stannyl]sulfanylethyl] 1-O-(6-methylheptyl) benzene-1,2-dicarboxylate

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]+	825.25112	294.4
[M+Na]+	847.23306	290.8
[M-H]-	823.23656	276.3
[M+NH4]+	842.27766	296.5
[M+K]+	863.20700	283.4
[M+H-H2O]+	807.24110	282.3
[M+HCOO]-	869.24204	289.9
[M+CH3COO]-	883.25769	280.9
[M+Na-2H]-	845.21851	282.3
[M]+	824.24329	286.9
[M]-	824.24439	286.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

825.25112

294.4

[M+Na]+

847.23306

290.8

[M-H]-

823.23656

276.3

[M+NH4]+

842.27766

296.5

[M+K]+

863.20700

283.4

[M+H-H2O]+

807.24110

282.3

[M+HCOO]-

869.24204

289.9

[M+CH3COO]-

883.25769

280.9

[M+Na-2H]-

845.21851

282.3

[M]+

824.24329

286.9

[M]-

824.24439

286.9

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

67907-15-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe