PubChemLite - Tg(21:0/22:0/17:0) (C63H122O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C63H122O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h60H,4-59H2,1-3H3/t60-/m1/s1

InChIKey

QPHPPNYXXUBVPI-AKAJXFOGSA-N

Compound name

[(2R)-1-henicosanoyloxy-3-heptadecanoyloxypropan-2-yl] 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]+	975.93141	342.5
[M+Na]+	997.91335	344.3
[M-H]-	973.91685	321.8
[M+NH4]+	992.95795	349.4
[M+K]+	1013.8873	356.8
[M+H-H2O]+	957.92139	342.2
[M+HCOO]-	1019.9223	334.6
[M+CH3COO]-	1033.9380	333.0
[M+Na-2H]-	995.89880	317.4
[M]+	974.92358	345.5
[M]-	974.92468	345.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

975.93141

342.5

[M+Na]+

997.91335

344.3

[M-H]-

973.91685

321.8

[M+NH4]+

992.95795

349.4

[M+K]+

1013.8873

356.8

[M+H-H2O]+

957.92139

342.2

[M+HCOO]-

1019.9223

334.6

[M+CH3COO]-

1033.9380

333.0

[M+Na-2H]-

995.89880

317.4

[M]+

974.92358

345.5

[M]-

974.92468

345.5

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

Tg(21:0/22:0/17:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe