PubChemLite - Tracylglycerol(22:1/15:0/22:1) (C62H116O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C62H116O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-42-45-48-51-54-60(63)66-57-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h25-28,59H,4-24,29-58H2,1-3H3/b27-25-,28-26-

InChIKey

HYHXHDSRSYLRBF-LBXGSASVSA-N

Compound name

[3-[(Z)-docos-13-enoyl]oxy-2-pentadecanoyloxypropyl] (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]+	957.88448	335.2
[M+Na]+	979.86642	338.3
[M-H]-	955.86992	316.5
[M+NH4]+	974.91102	342.6
[M+K]+	995.84036	349.5
[M+H-H2O]+	939.87446	335.0
[M+HCOO]-	1001.8754	329.3
[M+CH3COO]-	1015.8911	328.9
[M+Na-2H]-	977.85187	311.4
[M]+	956.87665	337.6
[M]-	956.87775	337.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

957.88448

335.2

[M+Na]+

979.86642

338.3

[M-H]-

955.86992

316.5

[M+NH4]+

974.91102

342.6

[M+K]+

995.84036

349.5

[M+H-H2O]+

939.87446

335.0

[M+HCOO]-

1001.8754

329.3

[M+CH3COO]-

1015.8911

328.9

[M+Na-2H]-

977.85187

311.4

[M]+

956.87665

337.6

[M]-

956.87775

337.6

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

Tracylglycerol(22:1/15:0/22:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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