PubChemLite - Tracylglycerol(22:0/14:0/22:1) (C61H116O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C61H116O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-38-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h24,26,58H,4-23,25,27-57H2,1-3H3/b26-24-/t58-/m1/s1

InChIKey

QRBWUSJUUGRVPF-MTFJLRSJSA-N

Compound name

[(2S)-3-[(Z)-docos-13-enoyl]oxy-2-tetradecanoyloxypropyl] docosanoate

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]+	945.88448	334.6
[M+Na]+	967.86642	337.2
[M-H]-	943.86992	315.4
[M+NH4]+	962.91102	341.7
[M+K]+	983.84036	348.4
[M+H-H2O]+	927.87446	334.4
[M+HCOO]-	989.87540	328.2
[M+CH3COO]-	1003.8911	327.4
[M+Na-2H]-	965.85187	310.6
[M]+	944.87665	337.0
[M]-	944.87775	337.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

945.88448

334.6

[M+Na]+

967.86642

337.2

[M-H]-

943.86992

315.4

[M+NH4]+

962.91102

341.7

[M+K]+

983.84036

348.4

[M+H-H2O]+

927.87446

334.4

[M+HCOO]-

989.87540

328.2

[M+CH3COO]-

1003.8911

327.4

[M+Na-2H]-

965.85187

310.6

[M]+

944.87665

337.0

[M]-

944.87775

337.0

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

Tracylglycerol(22:0/14:0/22:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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