84029-77-6 (C52H96O8Sn)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCOC(=O)/C=C\C(=O)O[Sn](OC(=O)/C=C\C(=O)OCCCCCCCCCCCCCC)(CCCCCCCC)CCCCCCCC

InChI

InChI=1S/2C18H32O4.2C8H17.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-18(21)15-14-17(19)20;2*1-3-5-7-8-6-4-2;/h2*14-15H,2-13,16H2,1H3,(H,19,20);2*1,3-8H2,2H3;/q;;;;+2/p-2/b2*15-14-;;;

InChIKey

HXPRCVLFFFMBNP-POUCYOBESA-L

Compound name

4-O-[dioctyl-[(Z)-4-oxo-4-tetradecoxybut-2-enoyl]oxystannyl] 1-O-tetradecyl (Z)-but-2-enedioate

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]+	969.620006	327.8
[M+Na]+	991.601948	332.0
[M-H]-	967.605454	317.1
[M+NH4]+	986.646553	339.2
[M+K]+	1007.575888	340.5
[M+H-H2O]+	951.609990	326.6
[M+HCOO]-	1013.610931	326.4
[M+CH3COO]-	1027.626581	312.6
[M+Na-2H]-	989.587396	305.6
[M]+	968.61218142	329.0
[M]-	968.61327858	329.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

969.620006

327.8

[M+Na]+

991.601948

332.0

[M-H]-

967.605454

317.1

[M+NH4]+

986.646553

339.2

[M+K]+

1007.575888

340.5

[M+H-H2O]+

951.609990

326.6

[M+HCOO]-

1013.610931

326.4

[M+CH3COO]-

1027.626581

312.6

[M+Na-2H]-

989.587396

305.6

[M]+

968.61218142

329.0

[M]-

968.61327858

329.0

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

84029-77-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe