PubChemLite - Pe-cer(d15:1(4e)/22:0) (C39H79N2O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCCC)O

InChI

InChI=1S/C39H79N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-39(43)41-37(36-47-48(44,45)46-35-34-40)38(42)32-30-28-26-24-14-12-10-8-6-4-2/h30,32,37-38,42H,3-29,31,33-36,40H2,1-2H3,(H,41,43)(H,44,45)/b32-30+/t37-,38+/m0/s1

InChIKey

PUNOWDWXDFVUSY-GWQJGLRPSA-N

Compound name

2-aminoethyl [(E,2S,3R)-2-(docosanoylamino)-3-hydroxypentadec-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]+	703.57485	274.2
[M+Na]+	725.55679	277.5
[M-H]-	701.56029	265.0
[M+NH4]+	720.60139	273.5
[M+K]+	741.53073	278.5
[M+H-H2O]+	685.56483	261.6
[M+HCOO]-	747.56577	270.0
[M+CH3COO]-	761.58142	285.3
[M+Na-2H]-	723.54224	252.5
[M]+	702.56702	266.0
[M]-	702.56812	266.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

703.57485

274.2

[M+Na]+

725.55679

277.5

[M-H]-

701.56029

265.0

[M+NH4]+

720.60139

273.5

[M+K]+

741.53073

278.5

[M+H-H2O]+

685.56483

261.6

[M+HCOO]-

747.56577

270.0

[M+CH3COO]-

761.58142

285.3

[M+Na-2H]-

723.54224

252.5

[M]+

702.56702

266.0

[M]-

702.56812

266.0

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

Pe-cer(d15:1(4e)/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe