PubChemLite - Tg(i-12:0/i-12:0/a-15:0)[rac] (C42H80O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H80O6/c1-7-38(6)30-24-18-10-8-9-11-19-25-31-40(43)46-34-39(48-42(45)33-27-21-15-13-17-23-29-37(4)5)35-47-41(44)32-26-20-14-12-16-22-28-36(2)3/h36-39H,7-35H2,1-6H3/t38?,39-/m1/s1

InChIKey

MPFIXWWDVSCNFN-KLMICZSBSA-N

Compound name

[(2R)-2,3-bis(10-methylundecanoyloxy)propyl] 12-methyltetradecanoate

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]+	681.60278	275.9
[M+Na]+	703.58472	282.6
[M-H]-	679.58822	267.5
[M+NH4]+	698.62932	287.6
[M+K]+	719.55866	288.2
[M+H-H2O]+	663.59276	279.2
[M+HCOO]-	725.59370	268.5
[M+CH3COO]-	739.60935	282.6
[M+Na-2H]-	701.57017	260.6
[M]+	680.59495	277.7
[M]-	680.59605	277.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.60278

275.9

[M+Na]+

703.58472

282.6

[M-H]-

679.58822

267.5

[M+NH4]+

698.62932

287.6

[M+K]+

719.55866

288.2

[M+H-H2O]+

663.59276

279.2

[M+HCOO]-

725.59370

268.5

[M+CH3COO]-

739.60935

282.6

[M+Na-2H]-

701.57017

260.6

[M]+

680.59495

277.7

[M]-

680.59605

277.7

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-12:0/a-15:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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