Tg(i-21:0/12:0/13:0) (C49H94O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC

InChI

InChI=1S/C49H94O6/c1-5-7-9-11-13-15-25-28-32-36-40-47(50)53-43-46(55-49(52)42-38-34-30-23-14-12-10-8-6-2)44-54-48(51)41-37-33-29-26-22-20-18-16-17-19-21-24-27-31-35-39-45(3)4/h45-46H,5-44H2,1-4H3/t46-/m1/s1

InChIKey

YMHRXEKFSGVKLQ-YACUFSJGSA-N

Compound name

[(2R)-2-dodecanoyloxy-3-tridecanoyloxypropyl] 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]+	779.712276	300.1
[M+Na]+	801.694218	304.6
[M-H]-	777.697724	286.0
[M+NH4]+	796.738823	308.5
[M+K]+	817.668158	311.9
[M+H-H2O]+	761.702260	301.5
[M+HCOO]-	823.703201	294.7
[M+CH3COO]-	837.718851	299.5
[M+Na-2H]-	799.679666	280.6
[M]+	778.70445142	301.7
[M]-	778.70554858	301.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.712276

300.1

[M+Na]+

801.694218

304.6

[M-H]-

777.697724

286.0

[M+NH4]+

796.738823

308.5

[M+K]+

817.668158

311.9

[M+H-H2O]+

761.702260

301.5

[M+HCOO]-

823.703201

294.7

[M+CH3COO]-

837.718851

299.5

[M+Na-2H]-

799.679666

280.6

[M]+

778.70445142

301.7

[M]-

778.70554858

301.7

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

Tg(i-21:0/12:0/13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe