PubChemLite - Refchem:712193 (C35H64O5)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h10,12-13,15,33,36H,3-9,11,14,16-32H2,1-2H3/b12-10-,15-13-/t33-/m0/s1

InChIKey

FPERUISYBAENFP-HEMZHSSGSA-N

Compound name

[(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-octadec-11-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]+	565.48268	248.6
[M+Na]+	587.46462	254.5
[M-H]-	563.46812	236.4
[M+NH4]+	582.50922	251.2
[M+K]+	603.43856	254.8
[M+H-H2O]+	547.47266	249.0
[M+HCOO]-	609.47360	252.5
[M+CH3COO]-	623.48925	255.8
[M+Na-2H]-	585.45007	233.6
[M]+	564.47485	247.8
[M]-	564.47595	247.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.48268

248.6

[M+Na]+

587.46462

254.5

[M-H]-

563.46812

236.4

[M+NH4]+

582.50922

251.2

[M+K]+

603.43856

254.8

[M+H-H2O]+

547.47266

249.0

[M+HCOO]-

609.47360

252.5

[M+CH3COO]-

623.48925

255.8

[M+Na-2H]-

585.45007

233.6

[M]+

564.47485

247.8

[M]-

564.47595

247.8

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

Refchem:712193

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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