PubChemLite - Pe-cer(d14:1(4e)/18:0) (C34H69N2O6P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H69N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(38)36-32(31-42-43(39,40)41-30-29-35)33(37)27-25-23-21-19-12-10-8-6-4-2/h25,27,32-33,37H,3-24,26,28-31,35H2,1-2H3,(H,36,38)(H,39,40)/b27-25+/t32-,33+/m0/s1

InChIKey

YOKFAHUWCRJFNC-DMVJVELGSA-N

Compound name

2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)tetradec-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]+	633.49658	258.2
[M+Na]+	655.47852	262.3
[M-H]-	631.48202	250.8
[M+NH4]+	650.52312	257.5
[M+K]+	671.45246	261.2
[M+H-H2O]+	615.48656	246.1
[M+HCOO]-	677.48750	255.9
[M+CH3COO]-	691.50315	271.6
[M+Na-2H]-	653.46397	238.4
[M]+	632.48875	249.7
[M]-	632.48985	249.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.49658

258.2

[M+Na]+

655.47852

262.3

[M-H]-

631.48202

250.8

[M+NH4]+

650.52312

257.5

[M+K]+

671.45246

261.2

[M+H-H2O]+

615.48656

246.1

[M+HCOO]-

677.48750

255.9

[M+CH3COO]-

691.50315

271.6

[M+Na-2H]-

653.46397

238.4

[M]+

632.48875

249.7

[M]-

632.48985

249.7

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

Pe-cer(d14:1(4e)/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe