PubChemLite - Cerp(d18:1/24:0) (C42H84NO6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C42H84NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(45)43-40(39-49-50(46,47)48)41(44)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,40-41,44H,3-34,36,38-39H2,1-2H3,(H,43,45)(H2,46,47,48)/b37-35+/t40-,41+/m0/s1

InChIKey

SEEJZRCEDNOVGA-AUTSUKAISA-N

Compound name

[(E,2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadec-4-enyl] dihydrogen phosphate

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]+	730.61092	281.2
[M+Na]+	752.59286	282.0
[M-H]-	728.59636	268.6
[M+NH4]+	747.63746	280.1
[M+K]+	768.56680	285.6
[M+H-H2O]+	712.60090	268.6
[M+HCOO]-	774.60184	276.9
[M+CH3COO]-	788.61749	286.4
[M+Na-2H]-	750.57831	258.0
[M]+	729.60309	275.2
[M]-	729.60419	275.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

730.61092

281.2

[M+Na]+

752.59286

282.0

[M-H]-

728.59636

268.6

[M+NH4]+

747.63746

280.1

[M+K]+

768.56680

285.6

[M+H-H2O]+

712.60090

268.6

[M+HCOO]-

774.60184

276.9

[M+CH3COO]-

788.61749

286.4

[M+Na-2H]-

750.57831

258.0

[M]+

729.60309

275.2

[M]-

729.60419

275.2

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

Cerp(d18:1/24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe