PubChemLite - Tracylglycerol(14:1/14:1/18:0) (C49H92O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C49H92O5/c1-4-7-10-13-16-19-22-23-24-25-26-29-32-35-38-41-44-52-45-47(54-49(51)43-40-37-34-31-28-21-18-15-12-9-6-3)46-53-48(50)42-39-36-33-30-27-20-17-14-11-8-5-2/h14-15,17-18,47H,4-13,16,19-46H2,1-3H3/b17-14-,18-15-/t47-/m1/s1

InChIKey

NWLCIYNYFZXAFL-ROJZBFJFSA-N

Compound name

[(2R)-3-octadecoxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-tetradec-9-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]+	761.70174	296.2
[M+Na]+	783.68368	300.8
[M-H]-	759.68718	279.2
[M+NH4]+	778.72828	300.9
[M+K]+	799.65762	306.7
[M+H-H2O]+	743.69172	296.3
[M+HCOO]-	805.69266	296.5
[M+CH3COO]-	819.70831	295.9
[M+Na-2H]-	781.66913	276.3
[M]+	760.69391	296.8
[M]-	760.69501	296.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

761.70174

296.2

[M+Na]+

783.68368

300.8

[M-H]-

759.68718

279.2

[M+NH4]+

778.72828

300.9

[M+K]+

799.65762

306.7

[M+H-H2O]+

743.69172

296.3

[M+HCOO]-

805.69266

296.5

[M+CH3COO]-

819.70831

295.9

[M+Na-2H]-

781.66913

276.3

[M]+

760.69391

296.8

[M]-

760.69501

296.8

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

Tracylglycerol(14:1/14:1/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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