PubChemLite - Pe-cer(d16:2(4e,6e)/16:0(2oh)) (C34H67N2O7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H67N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33(38)34(39)36-31(30-43-44(40,41)42-29-28-35)32(37)26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,24,26,31-33,37-38H,3-19,21,23,25,27-30,35H2,1-2H3,(H,36,39)(H,40,41)/b22-20+,26-24+/t31-,32+,33?/m0/s1

InChIKey

UFWATWIFAKGGTA-WWKBYQKUSA-N

Compound name

2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)hexadeca-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]+	647.47585	255.1
[M+Na]+	669.45779	258.8
[M-H]-	645.46129	250.2
[M+NH4]+	664.50239	254.8
[M+K]+	685.43173	257.7
[M+H-H2O]+	629.46583	242.6
[M+HCOO]-	691.46677	249.5
[M+CH3COO]-	705.48242	270.8
[M+Na-2H]-	667.44324	235.6
[M]+	646.46802	245.9
[M]-	646.46912	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.47585

255.1

[M+Na]+

669.45779

258.8

[M-H]-

645.46129

250.2

[M+NH4]+

664.50239

254.8

[M+K]+

685.43173

257.7

[M+H-H2O]+

629.46583

242.6

[M+HCOO]-

691.46677

249.5

[M+CH3COO]-

705.48242

270.8

[M+Na-2H]-

667.44324

235.6

[M]+

646.46802

245.9

[M]-

646.46912

245.9

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

Pe-cer(d16:2(4e,6e)/16:0(2oh))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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