PubChemLite - Tg(15:0/i-12:0/i-16:0) (C46H88O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C

InChI

InChI=1S/C46H88O6/c1-6-7-8-9-10-11-12-13-17-20-26-31-36-44(47)50-39-43(52-46(49)38-33-28-23-22-25-30-35-42(4)5)40-51-45(48)37-32-27-21-18-15-14-16-19-24-29-34-41(2)3/h41-43H,6-40H2,1-5H3/t43-/m0/s1

InChIKey

ZXVLALNYHWDGSP-QLKFWGTOSA-N

Compound name

[(2S)-2-(10-methylundecanoyloxy)-3-pentadecanoyloxypropyl] 14-methylpentadecanoate

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(15:0/i-12:0/i-16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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