PubChemLite - Pe-cer(d15:1(4e)/20:0(2oh)) (C37H75N2O7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H75N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-36(41)37(42)39-34(33-46-47(43,44)45-32-31-38)35(40)29-27-25-23-21-14-12-10-8-6-4-2/h27,29,34-36,40-41H,3-26,28,30-33,38H2,1-2H3,(H,39,42)(H,43,44)/b29-27+/t34-,35+,36?/m0/s1

InChIKey

DZWVIWJJOGWXCC-ZVZQOESYSA-N

Compound name

2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxyicosanoylamino)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]+	691.53848	267.2
[M+Na]+	713.52042	269.7
[M-H]-	689.52392	260.4
[M+NH4]+	708.56502	266.5
[M+K]+	729.49436	270.4
[M+H-H2O]+	673.52846	254.3
[M+HCOO]-	735.52940	259.6
[M+CH3COO]-	749.54505	280.2
[M+Na-2H]-	711.50587	245.9
[M]+	690.53065	258.4
[M]-	690.53175	258.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

691.53848

267.2

[M+Na]+

713.52042

269.7

[M-H]-

689.52392

260.4

[M+NH4]+

708.56502

266.5

[M+K]+

729.49436

270.4

[M+H-H2O]+

673.52846

254.3

[M+HCOO]-

735.52940

259.6

[M+CH3COO]-

749.54505

280.2

[M+Na-2H]-

711.50587

245.9

[M]+

690.53065

258.4

[M]-

690.53175

258.4

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)/20:0(2oh))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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