PubChemLite - Pe-cer(d14:1(4e)/18:0(2oh)) (C34H69N2O7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H69N2O7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-33(38)34(39)36-31(30-43-44(40,41)42-29-28-35)32(37)26-24-22-20-18-12-10-8-6-4-2/h24,26,31-33,37-38H,3-23,25,27-30,35H2,1-2H3,(H,36,39)(H,40,41)/b26-24+/t31-,32+,33?/m0/s1

InChIKey

MMDJJZHVBVYAGY-BPSIFJBESA-N

Compound name

2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)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]+	649.49153	257.6
[M+Na]+	671.47347	260.7
[M-H]-	647.47697	251.9
[M+NH4]+	666.51807	256.9
[M+K]+	687.44741	260.1
[M+H-H2O]+	631.48151	245.0
[M+HCOO]-	693.48245	251.2
[M+CH3COO]-	707.49810	272.0
[M+Na-2H]-	669.45892	237.5
[M]+	648.48370	248.6
[M]-	648.48480	248.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.49153

257.6

[M+Na]+

671.47347

260.7

[M-H]-

647.47697

251.9

[M+NH4]+

666.51807

256.9

[M+K]+

687.44741

260.1

[M+H-H2O]+

631.48151

245.0

[M+HCOO]-

693.48245

251.2

[M+CH3COO]-

707.49810

272.0

[M+Na-2H]-

669.45892

237.5

[M]+

648.48370

248.6

[M]-

648.48480

248.6

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(2oh))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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