PubChemLite - Tg(8:0/a-13:0/i-14:0)[rac] (C38H72O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC

InChI

InChI=1S/C38H72O6/c1-6-8-9-16-23-28-36(39)42-31-35(44-38(41)30-25-20-15-14-18-22-27-34(5)7-2)32-43-37(40)29-24-19-13-11-10-12-17-21-26-33(3)4/h33-35H,6-32H2,1-5H3/t34?,35-/m0/s1

InChIKey

WEEKMIRDDYHAIG-HTIIIDOHSA-N

Compound name

[(2S)-2-(10-methyldodecanoyloxy)-3-octanoyloxypropyl] 12-methyltridecanoate

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]+	625.54018	263.4
[M+Na]+	647.52212	270.2
[M-H]-	623.52562	255.0
[M+NH4]+	642.56672	273.6
[M+K]+	663.49606	273.6
[M+H-H2O]+	607.53016	266.5
[M+HCOO]-	669.53110	259.9
[M+CH3COO]-	683.54675	271.3
[M+Na-2H]-	645.50757	249.0
[M]+	624.53235	264.9
[M]-	624.53345	264.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.54018

263.4

[M+Na]+

647.52212

270.2

[M-H]-

623.52562

255.0

[M+NH4]+

642.56672

273.6

[M+K]+

663.49606

273.6

[M+H-H2O]+

607.53016

266.5

[M+HCOO]-

669.53110

259.9

[M+CH3COO]-

683.54675

271.3

[M+Na-2H]-

645.50757

249.0

[M]+

624.53235

264.9

[M]-

624.53345

264.9

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

Tg(8:0/a-13:0/i-14:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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