PubChemLite - Pe-cer(d15:1/18:0) (C35H71N2O6P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H71N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-35(39)37-33(32-43-44(40,41)42-31-30-36)34(38)28-26-24-22-20-14-12-10-8-6-4-2/h26,28,33-34,38H,3-25,27,29-32,36H2,1-2H3,(H,37,39)(H,40,41)/b28-26+/t33-,34+/m0/s1

InChIKey

AOAXBOCFELXPSU-FEBLJDHQSA-N

Compound name

2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)pentadec-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]+	647.51228	261.4
[M+Na]+	669.49422	265.4
[M-H]-	645.49772	253.7
[M+NH4]+	664.53882	260.7
[M+K]+	685.46816	264.7
[M+H-H2O]+	629.50226	249.2
[M+HCOO]-	691.50320	258.7
[M+CH3COO]-	705.51885	274.4
[M+Na-2H]-	667.47967	241.2
[M]+	646.50445	253.0
[M]-	646.50555	253.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.51228

261.4

[M+Na]+

669.49422

265.4

[M-H]-

645.49772

253.7

[M+NH4]+

664.53882

260.7

[M+K]+

685.46816

264.7

[M+H-H2O]+

629.50226

249.2

[M+HCOO]-

691.50320

258.7

[M+CH3COO]-

705.51885

274.4

[M+Na-2H]-

667.47967

241.2

[M]+

646.50445

253.0

[M]-

646.50555

253.0

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

Pe-cer(d15:1/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe