PubChemLite - Tg(i-21:0/i-12:0/i-12:0) (C48H92O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C48H92O6/c1-42(2)34-28-22-16-14-12-10-8-7-9-11-13-15-17-25-31-37-46(49)52-40-45(54-48(51)39-33-27-21-19-24-30-36-44(5)6)41-53-47(50)38-32-26-20-18-23-29-35-43(3)4/h42-45H,7-41H2,1-6H3/t45-/m0/s1

InChIKey

HMGXAIPDUPLKIZ-GWHBCOKCSA-N

Compound name

[(2S)-2,3-bis(10-methylundecanoyloxy)propyl] 19-methylicosanoate

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]+	765.69668	295.2
[M+Na]+	787.67862	300.9
[M-H]-	763.68212	284.6
[M+NH4]+	782.72322	306.9
[M+K]+	803.65256	308.9
[M+H-H2O]+	747.68666	297.9
[M+HCOO]-	809.68760	285.5
[M+CH3COO]-	823.70325	298.1
[M+Na-2H]-	785.66407	277.5
[M]+	764.68885	297.3
[M]-	764.68995	297.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.69668

295.2

[M+Na]+

787.67862

300.9

[M-H]-

763.68212

284.6

[M+NH4]+

782.72322

306.9

[M+K]+

803.65256

308.9

[M+H-H2O]+

747.68666

297.9

[M+HCOO]-

809.68760

285.5

[M+CH3COO]-

823.70325

298.1

[M+Na-2H]-

785.66407

277.5

[M]+

764.68885

297.3

[M]-

764.68995

297.3

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

Tg(i-21:0/i-12:0/i-12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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