PubChemLite - Schembl30519383 (C48H90O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C48H90O6/c1-4-7-10-13-16-19-22-24-27-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-25-21-18-15-12-9-6-3)54-48(51)42-39-36-33-30-26-23-20-17-14-11-8-5-2/h19,22,45H,4-18,20-21,23-44H2,1-3H3/b22-19-/t45-/m0/s1

InChIKey

WPZBPGLDPHSUSA-ZOATTWBSSA-N

Compound name

[(2S)-2-pentadecanoyloxy-3-tetradecanoyloxypropyl] (Z)-hexadec-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]+	763.68105	295.4
[M+Na]+	785.66299	300.1
[M-H]-	761.66649	281.0
[M+NH4]+	780.70759	302.5
[M+K]+	801.63693	306.1
[M+H-H2O]+	745.67103	296.3
[M+HCOO]-	807.67197	293.7
[M+CH3COO]-	821.68762	295.3
[M+Na-2H]-	783.64844	276.1
[M]+	762.67322	296.5
[M]-	762.67432	296.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

763.68105

295.4

[M+Na]+

785.66299

300.1

[M-H]-

761.66649

281.0

[M+NH4]+

780.70759

302.5

[M+K]+

801.63693

306.1

[M+H-H2O]+

745.67103

296.3

[M+HCOO]-

807.67197

293.7

[M+CH3COO]-

821.68762

295.3

[M+Na-2H]-

783.64844

276.1

[M]+

762.67322

296.5

[M]-

762.67432

296.5

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

Schembl30519383

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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