PubChemLite - Tg(i-13:0/i-12:0/i-16:0) (C44H84O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H84O6/c1-38(2)30-24-18-12-9-7-8-10-14-21-27-33-42(45)48-36-41(50-44(47)35-29-23-17-16-20-26-32-40(5)6)37-49-43(46)34-28-22-15-11-13-19-25-31-39(3)4/h38-41H,7-37H2,1-6H3/t41-/m1/s1

InChIKey

NWUUDBJIWBWGJO-VQJSHJPSSA-N

Compound name

[(2R)-3-(11-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 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]+	709.63408	282.4
[M+Na]+	731.61602	288.8
[M-H]-	707.61952	273.3
[M+NH4]+	726.66062	294.1
[M+K]+	747.58996	295.2
[M+H-H2O]+	691.62406	285.5
[M+HCOO]-	753.62500	274.2
[M+CH3COO]-	767.64065	287.8
[M+Na-2H]-	729.60147	266.3
[M]+	708.62625	284.3
[M]-	708.62735	284.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

709.63408

282.4

[M+Na]+

731.61602

288.8

[M-H]-

707.61952

273.3

[M+NH4]+

726.66062

294.1

[M+K]+

747.58996

295.2

[M+H-H2O]+

691.62406

285.5

[M+HCOO]-

753.62500

274.2

[M+CH3COO]-

767.64065

287.8

[M+Na-2H]-

729.60147

266.3

[M]+

708.62625

284.3

[M]-

708.62735

284.3

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

Tg(i-13:0/i-12:0/i-16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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