PubChemLite - Tg(a-21:0/a-17:0/22:0)[rac] (C63H122O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)CC

InChI

InChI=1S/C63H122O6/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-24-27-33-38-43-48-53-61(64)67-56-60(69-63(66)55-50-45-40-35-30-29-32-37-42-47-52-59(5)8-3)57-68-62(65)54-49-44-39-34-28-25-22-21-23-26-31-36-41-46-51-58(4)7-2/h58-60H,6-57H2,1-5H3/t58?,59?,60-/m1/s1

InChIKey

YHEMFKKPXBLUBO-JGEUCBSLSA-N

Compound name

[(2R)-2-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)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]+	975.93141	340.7
[M+Na]+	997.91335	343.6
[M-H]-	973.91685	323.2
[M+NH4]+	992.95795	350.9
[M+K]+	1013.8873	357.1
[M+H-H2O]+	957.92139	341.6
[M+HCOO]-	1019.9223	328.1
[M+CH3COO]-	1033.9380	333.8
[M+Na-2H]-	995.89880	317.1
[M]+	974.92358	344.4
[M]-	974.92468	344.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

975.93141

340.7

[M+Na]+

997.91335

343.6

[M-H]-

973.91685

323.2

[M+NH4]+

992.95795

350.9

[M+K]+

1013.8873

357.1

[M+H-H2O]+

957.92139

341.6

[M+HCOO]-

1019.9223

328.1

[M+CH3COO]-

1033.9380

333.8

[M+Na-2H]-

995.89880

317.1

[M]+

974.92358

344.4

[M]-

974.92468

344.4

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

Tg(a-21:0/a-17:0/22:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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