PubChemLite - Tg(20:0/20:0/20:1)[iso3] (C63H120O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C63H120O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,60H,4-24,26-27,29-59H2,1-3H3/b28-25-/t60-/m0/s1

InChIKey

YNDXXWKSWMKVGO-HZLQDPIMSA-N

Compound name

[(2R)-2-icosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] icosanoate

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]+	973.91578	340.2
[M+Na]+	995.89772	342.6
[M-H]-	971.90122	320.4
[M+NH4]+	990.94232	347.4
[M+K]+	1011.8717	354.6
[M+H-H2O]+	955.90576	339.9
[M+HCOO]-	1017.9067	333.2
[M+CH3COO]-	1031.9224	332.1
[M+Na-2H]-	993.88317	315.6
[M]+	972.90795	343.0
[M]-	972.90905	343.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

973.91578

340.2

[M+Na]+

995.89772

342.6

[M-H]-

971.90122

320.4

[M+NH4]+

990.94232

347.4

[M+K]+

1011.8717

354.6

[M+H-H2O]+

955.90576

339.9

[M+HCOO]-

1017.9067

333.2

[M+CH3COO]-

1031.9224

332.1

[M+Na-2H]-

993.88317

315.6

[M]+

972.90795

343.0

[M]-

972.90905

343.0

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

Tg(20:0/20:0/20:1)[iso3]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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