PubChemLite - Tg(18:0/18:0/22:1(13z)) (C61H116O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C61H116O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h25,28,58H,4-24,26-27,29-57H2,1-3H3/b28-25-/t58-/m0/s1

InChIKey

CBSRQCVNIHIEJV-GHEYVXKESA-N

Compound name

[(2S)-2,3-di(octadecanoyloxy)propyl] (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]+	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.

Tg(18:0/18:0/22:1(13z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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