PubChemLite - Pa(p-18:0/21:0) (C42H83O7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)O

InChI

InChI=1S/C42H83O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-42(43)49-41(40-48-50(44,45)46)39-47-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h36,38,41H,3-35,37,39-40H2,1-2H3,(H2,44,45,46)/b38-36-/t41-/m1/s1

InChIKey

DCOBTQHCEUWLJV-BUKQJAHZSA-N

Compound name

[(2R)-1-[(Z)-octadec-1-enoxy]-3-phosphonooxypropan-2-yl] henicosanoate

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]+	731.59493	281.3
[M+Na]+	753.57687	281.2
[M-H]-	729.58037	266.1
[M+NH4]+	748.62147	282.6
[M+K]+	769.55081	285.1
[M+H-H2O]+	713.58491	270.5
[M+HCOO]-	775.58585	283.1
[M+CH3COO]-	789.60150	284.4
[M+Na-2H]-	751.56232	258.2
[M]+	730.58710	279.1
[M]-	730.58820	279.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

731.59493

281.3

[M+Na]+

753.57687

281.2

[M-H]-

729.58037

266.1

[M+NH4]+

748.62147

282.6

[M+K]+

769.55081

285.1

[M+H-H2O]+

713.58491

270.5

[M+HCOO]-

775.58585

283.1

[M+CH3COO]-

789.60150

284.4

[M+Na-2H]-

751.56232

258.2

[M]+

730.58710

279.1

[M]-

730.58820

279.1

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

Pa(p-18:0/21:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe