PubChemLite - Tg(14:1(9z)/15:0/18:2(9z,12z)) (C50H90O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C50H90O6/c1-4-7-10-13-16-19-22-24-25-26-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-28-23-20-17-14-11-8-5-2/h15-16,18-19,24-25,47H,4-14,17,20-23,26-46H2,1-3H3/b18-15-,19-16-,25-24-/t47-/m0/s1

InChIKey

SSMKCXDMBHRTIM-LQQRUDSCSA-N

Compound name

[(2S)-2-pentadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	787.68105	297.6
[M+Na]+	809.66299	303.2
[M-H]-	785.66649	284.0
[M+NH4]+	804.70759	305.3
[M+K]+	825.63693	309.0
[M+H-H2O]+	769.67103	298.4
[M+HCOO]-	831.67197	296.8
[M+CH3COO]-	845.68762	298.3
[M+Na-2H]-	807.64844	278.5
[M]+	786.67322	298.4
[M]-	786.67432	298.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

787.68105

297.6

[M+Na]+

809.66299

303.2

[M-H]-

785.66649

284.0

[M+NH4]+

804.70759

305.3

[M+K]+

825.63693

309.0

[M+H-H2O]+

769.67103

298.4

[M+HCOO]-

831.67197

296.8

[M+CH3COO]-

845.68762

298.3

[M+Na-2H]-

807.64844

278.5

[M]+

786.67322

298.4

[M]-

786.67432

298.4

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

Tg(14:1(9z)/15:0/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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