PubChemLite - Pe-cer(d14:2(4e,6e)/26:0) (C42H83N2O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/C=C/CCCCCCC)O

InChI

InChI=1S/C42H83N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-42(46)44-40(39-50-51(47,48)49-38-37-43)41(45)35-33-31-29-27-12-10-8-6-4-2/h29,31,33,35,40-41,45H,3-28,30,32,34,36-39,43H2,1-2H3,(H,44,46)(H,47,48)/b31-29+,35-33+/t40-,41+/m0/s1

InChIKey

VNNADDWGNFFNIL-UPIOHIRESA-N

Compound name

2-aminoethyl [(2S,3R,4E,6E)-2-(hexacosanoylamino)-3-hydroxytetradeca-4,6-dienyl] hydrogen 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]+	743.60618	281.1
[M+Na]+	765.58812	284.5
[M-H]-	741.59162	271.6
[M+NH4]+	760.63272	280.6
[M+K]+	781.56206	286.2
[M+H-H2O]+	725.59616	268.3
[M+HCOO]-	787.59710	276.6
[M+CH3COO]-	801.61275	292.1
[M+Na-2H]-	763.57357	258.7
[M]+	742.59835	272.9
[M]-	742.59945	272.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

743.60618

281.1

[M+Na]+

765.58812

284.5

[M-H]-

741.59162

271.6

[M+NH4]+

760.63272

280.6

[M+K]+

781.56206

286.2

[M+H-H2O]+

725.59616

268.3

[M+HCOO]-

787.59710

276.6

[M+CH3COO]-

801.61275

292.1

[M+Na-2H]-

763.57357

258.7

[M]+

742.59835

272.9

[M]-

742.59945

272.9

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

Pe-cer(d14:2(4e,6e)/26:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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