PubChemLite - Tg(a-15:0/i-13:0/i-19:0)[rac] (C50H96O6)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C

InChI

InChI=1S/C50H96O6/c1-7-46(6)38-32-26-20-15-16-22-28-34-40-49(52)55-43-47(56-50(53)41-35-29-23-17-19-25-31-37-45(4)5)42-54-48(51)39-33-27-21-14-12-10-8-9-11-13-18-24-30-36-44(2)3/h44-47H,7-43H2,1-6H3/t46?,47-/m1/s1

InChIKey

ZXPTWHMOPXFAPW-PRCKHXDNSA-N

Compound name

[(2R)-2-(11-methyldodecanoyloxy)-3-(12-methyltetradecanoyloxy)propyl] 17-methyloctadecanoate

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]+	793.72798	301.4
[M+Na]+	815.70992	306.8
[M-H]-	791.71342	290.1
[M+NH4]+	810.75452	313.1
[M+K]+	831.68386	315.6
[M+H-H2O]+	775.71796	303.9
[M+HCOO]-	837.71890	291.0
[M+CH3COO]-	851.73455	303.1
[M+Na-2H]-	813.69537	283.0
[M]+	792.72015	303.7
[M]-	792.72125	303.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

793.72798

301.4

[M+Na]+

815.70992

306.8

[M-H]-

791.71342

290.1

[M+NH4]+

810.75452

313.1

[M+K]+

831.68386

315.6

[M+H-H2O]+

775.71796

303.9

[M+HCOO]-

837.71890

291.0

[M+CH3COO]-

851.73455

303.1

[M+Na-2H]-

813.69537

283.0

[M]+

792.72015

303.7

[M]-

792.72125

303.7

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

Tg(a-15:0/i-13:0/i-19:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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