PubChemLite - Tributyltin abietate (C32H56O2Sn)

Structural Information

Molecular Formula

SMILES

CCCC[Sn](CCCC)(CCCC)OC(=O)[C@@]1(CCC[C@]2([C@H]1CC=C3[C@@H]2CCC(=C3)C(C)C)C)C

InChI

InChI=1S/C20H30O2.3C4H9.Sn/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;3*1-3-4-2;/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);3*1,3-4H2,2H3;/q;;;;+1/p-1/t16-,17+,19+,20+;;;;/m0..../s1

InChIKey

YHHOJVFDJNUJGV-TVPBCOHWSA-M

Compound name

tributylstannyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

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]+	593.33754	249.6
[M+Na]+	615.31948	247.9
[M-H]-	591.32298	249.6
[M+NH4]+	610.36408	261.7
[M+K]+	631.29342	242.3
[M+H-H2O]+	575.32752	240.6
[M+HCOO]-	637.32846	253.5
[M+CH3COO]-	651.34411	250.5
[M+Na-2H]-	613.30493	243.2
[M]+	592.32971	249.8
[M]-	592.33081	249.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.33754

249.6

[M+Na]+

615.31948

247.9

[M-H]-

591.32298

249.6

[M+NH4]+

610.36408

261.7

[M+K]+

631.29342

242.3

[M+H-H2O]+

575.32752

240.6

[M+HCOO]-

637.32846

253.5

[M+CH3COO]-

651.34411

250.5

[M+Na-2H]-

613.30493

243.2

[M]+

592.32971

249.8

[M]-

592.33081

249.8

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

Tributyltin abietate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe