PubChemLite - Dg(16:1(9z)/18:1(9z)/0:0) (C37H68O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,35,38H,3-13,15,19-34H2,1-2H3/b16-14-,18-17-/t35-/m0/s1

InChIKey

FWWLDEIJAPIBES-DATDAJMQSA-N

Compound name

[(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (Z)-octadec-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]+	593.51393	255.5
[M+Na]+	615.49587	261.0
[M-H]-	591.49937	242.5
[M+NH4]+	610.54047	258.0
[M+K]+	631.46981	262.1
[M+H-H2O]+	575.50391	255.6
[M+HCOO]-	637.50485	258.6
[M+CH3COO]-	651.52050	261.4
[M+Na-2H]-	613.48132	239.6
[M]+	592.50610	254.6
[M]-	592.50720	254.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.51393

255.5

[M+Na]+

615.49587

261.0

[M-H]-

591.49937

242.5

[M+NH4]+

610.54047

258.0

[M+K]+

631.46981

262.1

[M+H-H2O]+

575.50391

255.6

[M+HCOO]-

637.50485

258.6

[M+CH3COO]-

651.52050

261.4

[M+Na-2H]-

613.48132

239.6

[M]+

592.50610

254.6

[M]-

592.50720

254.6

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

Dg(16:1(9z)/18:1(9z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe