PubChemLite - Tg(22:0/i-12:0/i-12:0) (C49H94O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C49H94O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-34-39-47(50)53-42-46(55-49(52)41-36-31-26-24-28-33-38-45(4)5)43-54-48(51)40-35-30-25-23-27-32-37-44(2)3/h44-46H,6-43H2,1-5H3/t46-/m0/s1

InChIKey

RCXAZZZZDPVDPV-DXQCBLCSSA-N

Compound name

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

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]+	779.71228	299.2
[M+Na]+	801.69422	304.3
[M-H]-	777.69772	286.7
[M+NH4]+	796.73882	309.3
[M+K]+	817.66816	312.1
[M+H-H2O]+	761.70226	301.3
[M+HCOO]-	823.70320	291.5
[M+CH3COO]-	837.71885	300.0
[M+Na-2H]-	799.67967	280.5
[M]+	778.70445	301.2
[M]-	778.70555	301.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.71228

299.2

[M+Na]+

801.69422

304.3

[M-H]-

777.69772

286.7

[M+NH4]+

796.73882

309.3

[M+K]+

817.66816

312.1

[M+H-H2O]+

761.70226

301.3

[M+HCOO]-

823.70320

291.5

[M+CH3COO]-

837.71885

300.0

[M+Na-2H]-

799.67967

280.5

[M]+

778.70445

301.2

[M]-

778.70555

301.2

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

Tg(22:0/i-12:0/i-12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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