PubChemLite - Tg(i-12:0/i-15:0/14:0) (C44H84O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C

InChI

InChI=1S/C44H84O6/c1-6-7-8-9-10-11-12-15-18-24-29-34-42(45)48-37-41(38-49-43(46)35-30-25-21-20-23-28-33-40(4)5)50-44(47)36-31-26-19-16-13-14-17-22-27-32-39(2)3/h39-41H,6-38H2,1-5H3/t41-/m1/s1

InChIKey

SGCHIOXBWHLJPH-VQJSHJPSSA-N

Compound name

[(2R)-1-(10-methylundecanoyloxy)-3-tetradecanoyloxypropan-2-yl] 13-methyltetradecanoate

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(i-12:0/i-15:0/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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