PubChemLite - Tg(a-25:0/17:0/18:0)[rac] (C63H122O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C63H122O6/c1-5-8-10-12-14-16-18-20-26-31-34-38-42-46-50-54-61(64)67-57-60(69-63(66)56-52-48-44-40-36-30-21-19-17-15-13-11-9-6-2)58-68-62(65)55-51-47-43-39-35-32-28-25-23-22-24-27-29-33-37-41-45-49-53-59(4)7-3/h59-60H,5-58H2,1-4H3/t59?,60-/m1/s1

InChIKey

CEQSEMORODLSQG-UNMIHGIISA-N

Compound name

[(2R)-2-heptadecanoyloxy-3-octadecanoyloxypropyl] 22-methyltetracosanoate

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	341.7
[M+Na]+	997.91335	344.0
[M-H]-	973.91685	322.6
[M+NH4]+	992.95795	350.2
[M+K]+	1013.8873	357.0
[M+H-H2O]+	957.92139	342.0
[M+HCOO]-	1019.9223	331.4
[M+CH3COO]-	1033.9380	333.4
[M+Na-2H]-	995.89880	317.3
[M]+	974.92358	345.0
[M]-	974.92468	345.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

975.93141

341.7

[M+Na]+

997.91335

344.0

[M-H]-

973.91685

322.6

[M+NH4]+

992.95795

350.2

[M+K]+

1013.8873

357.0

[M+H-H2O]+

957.92139

342.0

[M+HCOO]-

1019.9223

331.4

[M+CH3COO]-

1033.9380

333.4

[M+Na-2H]-

995.89880

317.3

[M]+

974.92358

345.0

[M]-

974.92468

345.0

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

Tg(a-25:0/17:0/18:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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