PubChemLite - Tg(i-12:0/i-13:0/a-13:0)[rac] (C41H78O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H78O6/c1-7-37(6)29-23-17-12-14-19-25-31-40(43)46-34-38(33-45-39(42)30-24-18-13-11-16-22-28-36(4)5)47-41(44)32-26-20-10-8-9-15-21-27-35(2)3/h35-38H,7-34H2,1-6H3/t37?,38-/m0/s1

InChIKey

GWIBEPJAZMUAED-OALPUDEUSA-N

Compound name

[(2S)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 10-methyldodecanoate

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]+	667.58711	272.6
[M+Na]+	689.56905	279.5
[M-H]-	665.57255	264.6
[M+NH4]+	684.61365	284.4
[M+K]+	705.54299	284.6
[M+H-H2O]+	649.57709	276.0
[M+HCOO]-	711.57803	265.6
[M+CH3COO]-	725.59368	280.0
[M+Na-2H]-	687.55450	257.7
[M]+	666.57928	274.4
[M]-	666.58038	274.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.58711

272.6

[M+Na]+

689.56905

279.5

[M-H]-

665.57255

264.6

[M+NH4]+

684.61365

284.4

[M+K]+

705.54299

284.6

[M+H-H2O]+

649.57709

276.0

[M+HCOO]-

711.57803

265.6

[M+CH3COO]-

725.59368

280.0

[M+Na-2H]-

687.55450

257.7

[M]+

666.57928

274.4

[M]-

666.58038

274.4

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-13:0/a-13:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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