PubChemLite - Pa(18:2(9z,12z)/22:0) (C43H81O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)O

InChI

InChI=1S/C43H81O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,41H,3-11,13,15-17,19-22,24-40H2,1-2H3,(H2,46,47,48)/b14-12-,23-18-/t41-/m1/s1

InChIKey

HMFSRCBVVSBNOC-DEPOTCCGSA-N

Compound name

[(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate

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]+	757.57418	283.5
[M+Na]+	779.55612	284.4
[M-H]-	755.55962	271.7
[M+NH4]+	774.60072	287.8
[M+K]+	795.53006	288.2
[M+H-H2O]+	739.56416	273.4
[M+HCOO]-	801.56510	284.1
[M+CH3COO]-	815.58075	286.8
[M+Na-2H]-	777.54157	261.2
[M]+	756.56635	281.9
[M]-	756.56745	281.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.57418

283.5

[M+Na]+

779.55612

284.4

[M-H]-

755.55962

271.7

[M+NH4]+

774.60072

287.8

[M+K]+

795.53006

288.2

[M+H-H2O]+

739.56416

273.4

[M+HCOO]-

801.56510

284.1

[M+CH3COO]-

815.58075

286.8

[M+Na-2H]-

777.54157

261.2

[M]+

756.56635

281.9

[M]-

756.56745

281.9

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

Pa(18:2(9z,12z)/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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