PubChemLite - Tg(14:0/13:0/16:0) (C46H88O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC

InChI

InChI=1S/C46H88O6/c1-4-7-10-13-16-19-22-23-25-28-30-33-36-39-45(48)51-42-43(52-46(49)40-37-34-31-26-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-27-24-20-17-14-11-8-5-2/h43H,4-42H2,1-3H3/t43-/m0/s1

InChIKey

ZRWUKHNOVBCXCF-QLKFWGTOSA-N

Compound name

[(2S)-3-tetradecanoyloxy-2-tridecanoyloxypropyl] hexadecanoate

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]+	737.66538	291.2
[M+Na]+	759.64732	295.7
[M-H]-	735.65082	276.7
[M+NH4]+	754.69192	298.0
[M+K]+	775.62126	301.2
[M+H-H2O]+	719.65536	292.3
[M+HCOO]-	781.65630	289.3
[M+CH3COO]-	795.67195	291.2
[M+Na-2H]-	757.63277	272.1
[M]+	736.65755	292.4
[M]-	736.65865	292.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

737.66538

291.2

[M+Na]+

759.64732

295.7

[M-H]-

735.65082

276.7

[M+NH4]+

754.69192

298.0

[M+K]+

775.62126

301.2

[M+H-H2O]+

719.65536

292.3

[M+HCOO]-

781.65630

289.3

[M+CH3COO]-

795.67195

291.2

[M+Na-2H]-

757.63277

272.1

[M]+

736.65755

292.4

[M]-

736.65865

292.4

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

Tg(14:0/13:0/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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