PubChemLite - Tracylglycerol(22:1/16:0/22:1) (C63H118O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C63H118O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-37-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h25-28,60H,4-24,29-59H2,1-3H3/b27-25-,28-26-

InChIKey

UBSHSSBEIAVWOU-LBXGSASVSA-N

Compound name

[3-[(Z)-docos-13-enoyl]oxy-2-hexadecanoyloxypropyl] (Z)-docos-13-enoate

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]+	971.90008	338.0
[M+Na]+	993.88202	341.0
[M-H]-	969.88552	319.0
[M+NH4]+	988.92662	345.5
[M+K]+	1009.8560	352.5
[M+H-H2O]+	953.89006	337.7
[M+HCOO]-	1015.8910	331.8
[M+CH3COO]-	1029.9067	331.2
[M+Na-2H]-	991.86747	313.9
[M]+	970.89225	340.5
[M]-	970.89335	340.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

971.90008

338.0

[M+Na]+

993.88202

341.0

[M-H]-

969.88552

319.0

[M+NH4]+

988.92662

345.5

[M+K]+

1009.8560

352.5

[M+H-H2O]+

953.89006

337.7

[M+HCOO]-

1015.8910

331.8

[M+CH3COO]-

1029.9067

331.2

[M+Na-2H]-

991.86747

313.9

[M]+

970.89225

340.5

[M]-

970.89335

340.5

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

Tracylglycerol(22:1/16:0/22:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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