PubChemLite - Tg(8:0/i-22:0/13:0) (C46H88O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C46H88O6/c1-5-7-9-11-12-13-23-26-30-34-38-45(48)51-41-43(40-50-44(47)37-33-28-10-8-6-2)52-46(49)39-35-31-27-24-21-19-17-15-14-16-18-20-22-25-29-32-36-42(3)4/h42-43H,5-41H2,1-4H3/t43-/m0/s1

InChIKey

CRDUSAOHQHRBJK-QLKFWGTOSA-N

Compound name

[(2S)-1-octanoyloxy-3-tridecanoyloxypropan-2-yl] 20-methylhenicosanoate

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]+	737.66538	290.5
[M+Na]+	759.64732	295.5
[M-H]-	735.65082	277.6
[M+NH4]+	754.69192	299.0
[M+K]+	775.62126	301.6
[M+H-H2O]+	719.65536	292.2
[M+HCOO]-	781.65630	286.3
[M+CH3COO]-	795.67195	291.8
[M+Na-2H]-	757.63277	272.2
[M]+	736.65755	292.0
[M]-	736.65865	292.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

737.66538

290.5

[M+Na]+

759.64732

295.5

[M-H]-

735.65082

277.6

[M+NH4]+

754.69192

299.0

[M+K]+

775.62126

301.6

[M+H-H2O]+

719.65536

292.2

[M+HCOO]-

781.65630

286.3

[M+CH3COO]-

795.67195

291.8

[M+Na-2H]-

757.63277

272.2

[M]+

736.65755

292.0

[M]-

736.65865

292.0

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

Tg(8:0/i-22:0/13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe