PubChemLite - Tg(a-21:0/a-21:0/i-18:0)[rac] (C63H122O6)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC

InChI

InChI=1S/C63H122O6/c1-7-58(5)50-44-38-32-26-20-13-9-11-15-22-28-34-40-46-52-61(64)67-55-60(56-68-62(65)53-47-41-35-29-23-18-17-19-25-31-37-43-49-57(3)4)69-63(66)54-48-42-36-30-24-16-12-10-14-21-27-33-39-45-51-59(6)8-2/h57-60H,7-56H2,1-6H3/t58?,59?,60-/m0/s1

InChIKey

RJHLLSGATBEZLR-AYMZASOTSA-N

Compound name

[(2S)-3-(16-methylheptadecanoyloxy)-2-(18-methylicosanoyloxy)propyl] 18-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]+	975.93141	339.6
[M+Na]+	997.91335	343.1
[M-H]-	973.91685	323.7
[M+NH4]+	992.95795	351.4
[M+K]+	1013.8873	357.0
[M+H-H2O]+	957.92139	341.1
[M+HCOO]-	1019.9223	324.6
[M+CH3COO]-	1033.9380	334.2
[M+Na-2H]-	995.89880	316.8
[M]+	974.92358	343.7
[M]-	974.92468	343.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

975.93141

339.6

[M+Na]+

997.91335

343.1

[M-H]-

973.91685

323.7

[M+NH4]+

992.95795

351.4

[M+K]+

1013.8873

357.0

[M+H-H2O]+

957.92139

341.1

[M+HCOO]-

1019.9223

324.6

[M+CH3COO]-

1033.9380

334.2

[M+Na-2H]-

995.89880

316.8

[M]+

974.92358

343.7

[M]-

974.92468

343.7

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-21:0/i-18:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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