PubChemLite - Tg(40:1) (C43H80O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCC

InChI

InChI=1S/C43H80O6/c1-4-7-10-13-16-19-20-21-22-25-27-30-33-36-42(45)48-39-40(49-43(46)37-34-31-28-24-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-17-14-11-8-5-2/h19-20,40H,4-18,21-39H2,1-3H3/b20-19-/t40-/m1/s1

InChIKey

GKTDXHXZBFIZJU-OIJJMQLXSA-N

Compound name

[(2R)-2,3-di(dodecanoyloxy)propyl] (Z)-hexadec-9-enoate

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]+	693.60278	279.3
[M+Na]+	715.58472	284.8
[M-H]-	691.58822	266.7
[M+NH4]+	710.62932	286.4
[M+K]+	731.55866	288.7
[M+H-H2O]+	675.59276	280.7
[M+HCOO]-	737.59370	279.4
[M+CH3COO]-	751.60935	282.2
[M+Na-2H]-	713.57017	261.9
[M]+	692.59495	280.1
[M]-	692.59605	280.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

693.60278

279.3

[M+Na]+

715.58472

284.8

[M-H]-

691.58822

266.7

[M+NH4]+

710.62932

286.4

[M+K]+

731.55866

288.7

[M+H-H2O]+

675.59276

280.7

[M+HCOO]-

737.59370

279.4

[M+CH3COO]-

751.60935

282.2

[M+Na-2H]-

713.57017

261.9

[M]+

692.59495

280.1

[M]-

692.59605

280.1

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

Tg(40:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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