PubChemLite - Tg(i-20:0/8:0/a-15:0) (C46H88O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)CC

InChI

InChI=1S/C46H88O6/c1-6-8-9-24-33-38-46(49)52-43(40-51-45(48)37-32-28-23-19-18-21-26-30-35-42(5)7-2)39-50-44(47)36-31-27-22-17-15-13-11-10-12-14-16-20-25-29-34-41(3)4/h41-43H,6-40H2,1-5H3/t42?,43-/m0/s1

InChIKey

LRXJZNADBDXMIC-ZZLFMUNJSA-N

Compound name

[(2S)-3-(12-methyltetradecanoyloxy)-2-octanoyloxypropyl] 18-methylnonadecanoate

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	289.7
[M+Na]+	759.64732	295.3
[M-H]-	735.65082	278.3
[M+NH4]+	754.69192	299.8
[M+K]+	775.62126	301.9
[M+H-H2O]+	719.65536	292.0
[M+HCOO]-	781.65630	283.1
[M+CH3COO]-	795.67195	292.4
[M+Na-2H]-	757.63277	272.1
[M]+	736.65755	291.5
[M]-	736.65865	291.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

737.66538

289.7

[M+Na]+

759.64732

295.3

[M-H]-

735.65082

278.3

[M+NH4]+

754.69192

299.8

[M+K]+

775.62126

301.9

[M+H-H2O]+

719.65536

292.0

[M+HCOO]-

781.65630

283.1

[M+CH3COO]-

795.67195

292.4

[M+Na-2H]-

757.63277

272.1

[M]+

736.65755

291.5

[M]-

736.65865

291.5

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

Tg(i-20:0/8:0/a-15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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