PubChemLite - Tg(i-20:0/i-20:0/i-20:0) (C63H122O6)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C

InChI

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

InChIKey

AJAPGZOOCOOWIX-UHFFFAOYSA-N

Compound name

2,3-bis(18-methylnonadecanoyloxy)propyl 18-methylnonadecanoate

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	350.4
[M+Na]+	997.91335	348.2
[M+NH4]+	992.95795	354.8
[M+K]+	1013.8873	353.8
[M-H]-	973.91685	332.7
[M+Na-2H]-	995.89880	342.2
[M]+	974.92358	346.8
[M]-	974.92468	346.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

975.93141

350.4

[M+Na]+

997.91335

348.2

[M+NH4]+

992.95795

354.8

[M+K]+

1013.8873

353.8

[M-H]-

973.91685

332.7

[M+Na-2H]-

995.89880

342.2

[M]+

974.92358

346.8

[M]-

974.92468

346.8

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

Tg(i-20:0/i-20:0/i-20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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