PubChemLite - Tg(14:0/14:1(9z)/15:0) (C46H86O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C46H86O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-45(48)51-42-43(52-46(49)40-37-34-31-28-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h15,18,43H,4-14,16-17,19-42H2,1-3H3/b18-15-/t43-/m0/s1

InChIKey

KHAUMDGBIRUXME-LNSHZACTSA-N

Compound name

[(2S)-3-tetradecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] pentadecanoate

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]+	735.64974	289.0
[M+Na]+	757.63168	294.1
[M-H]-	733.63518	275.3
[M+NH4]+	752.67628	296.2
[M+K]+	773.60562	299.2
[M+H-H2O]+	717.63972	290.2
[M+HCOO]-	779.64066	288.0
[M+CH3COO]-	793.65631	290.1
[M+Na-2H]-	755.61713	270.5
[M]+	734.64191	290.0
[M]-	734.64301	290.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

735.64974

289.0

[M+Na]+

757.63168

294.1

[M-H]-

733.63518

275.3

[M+NH4]+

752.67628

296.2

[M+K]+

773.60562

299.2

[M+H-H2O]+

717.63972

290.2

[M+HCOO]-

779.64066

288.0

[M+CH3COO]-

793.65631

290.1

[M+Na-2H]-

755.61713

270.5

[M]+

734.64191

290.0

[M]-

734.64301

290.0

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

Tg(14:0/14:1(9z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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