PubChemLite - Tg(8:0/i-16:0/i-17:0) (C44H84O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C

InChI

InChI=1S/C44H84O6/c1-6-7-8-22-29-34-42(45)48-37-41(50-44(47)36-31-26-21-17-13-12-15-19-24-28-33-40(4)5)38-49-43(46)35-30-25-20-16-11-9-10-14-18-23-27-32-39(2)3/h39-41H,6-38H2,1-5H3/t41-/m0/s1

InChIKey

VEQHSPLISFNUCE-RWYGWLOXSA-N

Compound name

[(2S)-2-(14-methylpentadecanoyloxy)-3-octanoyloxypropyl] 15-methylhexadecanoate

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]+	709.63408	283.3
[M+Na]+	731.61602	289.1
[M-H]-	707.61952	272.6
[M+NH4]+	726.66062	293.4
[M+K]+	747.58996	295.0
[M+H-H2O]+	691.62406	285.8
[M+HCOO]-	753.62500	277.5
[M+CH3COO]-	767.64065	287.2
[M+Na-2H]-	729.60147	266.5
[M]+	708.62625	284.9
[M]-	708.62735	284.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

709.63408

283.3

[M+Na]+

731.61602

289.1

[M-H]-

707.61952

272.6

[M+NH4]+

726.66062

293.4

[M+K]+

747.58996

295.0

[M+H-H2O]+

691.62406

285.8

[M+HCOO]-

753.62500

277.5

[M+CH3COO]-

767.64065

287.2

[M+Na-2H]-

729.60147

266.5

[M]+

708.62625

284.9

[M]-

708.62735

284.9

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

Tg(8:0/i-16:0/i-17:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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