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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H78O6/c1-6-8-9-10-11-12-13-14-23-28-33-41(44)47-38(34-45-39(42)31-26-21-17-15-19-24-29-36(3)4)35-46-40(43)32-27-22-18-16-20-25-30-37(5)7-2/h36-38H,6-35H2,1-5H3/t37?,38-/m0/s1

InChIKey

KHWHLCBZVOGEMG-OALPUDEUSA-N

Compound name

[(2S)-1-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] tridecanoate

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	273.5
[M+Na]+	689.56905	279.8
[M-H]-	665.57255	263.9
[M+NH4]+	684.61365	283.6
[M+K]+	705.54299	284.4
[M+H-H2O]+	649.57709	276.3
[M+HCOO]-	711.57803	268.8
[M+CH3COO]-	725.59368	279.3
[M+Na-2H]-	687.55450	257.8
[M]+	666.57928	275.0
[M]-	666.58038	275.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.58711

273.5

[M+Na]+

689.56905

279.8

[M-H]-

665.57255

263.9

[M+NH4]+

684.61365

283.6

[M+K]+

705.54299

284.4

[M+H-H2O]+

649.57709

276.3

[M+HCOO]-

711.57803

268.8

[M+CH3COO]-

725.59368

279.3

[M+Na-2H]-

687.55450

257.8

[M]+

666.57928

275.0

[M]-

666.58038

275.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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