PubChemLite - Pe-cer(d16:1(4e)/23:0) (C41H83N2O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCCCC)O

InChI

InChI=1S/C41H83N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-41(45)43-39(38-49-50(46,47)48-37-36-42)40(44)34-32-30-28-26-24-14-12-10-8-6-4-2/h32,34,39-40,44H,3-31,33,35-38,42H2,1-2H3,(H,43,45)(H,46,47)/b34-32+/t39-,40+/m0/s1

InChIKey

BUNPCMSTWXDZQU-YJFXYUILSA-N

Compound name

2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)hexadec-4-enyl] 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]+	731.60618	280.5
[M+Na]+	753.58812	283.4
[M-H]-	729.59162	270.5
[M+NH4]+	748.63272	279.7
[M+K]+	769.56206	285.2
[M+H-H2O]+	713.59616	267.7
[M+HCOO]-	775.59710	275.5
[M+CH3COO]-	789.61275	290.7
[M+Na-2H]-	751.57357	257.9
[M]+	730.59835	272.4
[M]-	730.59945	272.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

731.60618

280.5

[M+Na]+

753.58812

283.4

[M-H]-

729.59162

270.5

[M+NH4]+

748.63272

279.7

[M+K]+

769.56206

285.2

[M+H-H2O]+

713.59616

267.7

[M+HCOO]-

775.59710

275.5

[M+CH3COO]-

789.61275

290.7

[M+Na-2H]-

751.57357

257.9

[M]+

730.59835

272.4

[M]-

730.59945

272.4

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

Pe-cer(d16:1(4e)/23:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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