PubChemLite - Schembl18250362 (C39H75O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C39H75O8P/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)45-6-3)35-44-38(40)33-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h19-20,37H,4-18,21-36H2,1-3H3,(H,42,43)/b20-19-/t37-/m1/s1

InChIKey

JCABVIFDXFFRMT-PLOGQBHYSA-N

Compound name

[(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-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]+	703.52724	274.7
[M+Na]+	725.50918	276.8
[M-H]-	701.51268	264.2
[M+NH4]+	720.55378	281.2
[M+K]+	741.48312	279.3
[M+H-H2O]+	685.51722	266.2
[M+HCOO]-	747.51816	277.7
[M+CH3COO]-	761.53381	279.6
[M+Na-2H]-	723.49463	254.2
[M]+	702.51941	274.3
[M]-	702.52051	274.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

703.52724

274.7

[M+Na]+

725.50918

276.8

[M-H]-

701.51268

264.2

[M+NH4]+

720.55378

281.2

[M+K]+

741.48312

279.3

[M+H-H2O]+

685.51722

266.2

[M+HCOO]-

747.51816

277.7

[M+CH3COO]-

761.53381

279.6

[M+Na-2H]-

723.49463

254.2

[M]+

702.51941

274.3

[M]-

702.52051

274.3

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

Schembl18250362

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe