PubChemLite - Tg(13:0/10:0/18:0) (C44H84O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H84O6/c1-4-7-10-13-16-18-20-21-22-23-24-26-29-31-34-37-43(46)49-40-41(50-44(47)38-35-32-27-15-12-9-6-3)39-48-42(45)36-33-30-28-25-19-17-14-11-8-5-2/h41H,4-40H2,1-3H3/t41-/m0/s1

InChIKey

NLLMPVWYTCGETH-RWYGWLOXSA-N

Compound name

[(2S)-2-decanoyloxy-3-tridecanoyloxypropyl] octadecanoate

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	284.7
[M+Na]+	731.61602	289.5
[M-H]-	707.61952	270.9
[M+NH4]+	726.66062	291.5
[M+K]+	747.58996	294.2
[M+H-H2O]+	691.62406	286.0
[M+HCOO]-	753.62500	283.6
[M+CH3COO]-	767.64065	286.0
[M+Na-2H]-	729.60147	266.4
[M]+	708.62625	285.8
[M]-	708.62735	285.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

709.63408

284.7

[M+Na]+

731.61602

289.5

[M-H]-

707.61952

270.9

[M+NH4]+

726.66062

291.5

[M+K]+

747.58996

294.2

[M+H-H2O]+

691.62406

286.0

[M+HCOO]-

753.62500

283.6

[M+CH3COO]-

767.64065

286.0

[M+Na-2H]-

729.60147

266.4

[M]+

708.62625

285.8

[M]-

708.62735

285.8

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

Tg(13:0/10:0/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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