PubChemLite - Pe-cer(d16:2(4e,6e)/16:0) (C34H67N2O6P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H67N2O6P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-34(38)36-32(31-42-43(39,40)41-30-29-35)33(37)27-25-23-21-19-17-14-12-10-8-6-4-2/h21,23,25,27,32-33,37H,3-20,22,24,26,28-31,35H2,1-2H3,(H,36,38)(H,39,40)/b23-21+,27-25+/t32-,33+/m0/s1

InChIKey

UKIHGZXTIPYHTA-BCCQZUPASA-N

Compound name

2-aminoethyl [(2S,3R,4E,6E)-2-(hexadecanoylamino)-3-hydroxyhexadeca-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]+	631.48098	255.7
[M+Na]+	653.46292	260.5
[M-H]-	629.46642	249.2
[M+NH4]+	648.50752	255.4
[M+K]+	669.43686	258.9
[M+H-H2O]+	613.47096	243.7
[M+HCOO]-	675.47190	254.3
[M+CH3COO]-	689.48755	270.3
[M+Na-2H]-	651.44837	236.5
[M]+	630.47315	247.1
[M]-	630.47425	247.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.48098

255.7

[M+Na]+

653.46292

260.5

[M-H]-

629.46642

249.2

[M+NH4]+

648.50752

255.4

[M+K]+

669.43686

258.9

[M+H-H2O]+

613.47096

243.7

[M+HCOO]-

675.47190

254.3

[M+CH3COO]-

689.48755

270.3

[M+Na-2H]-

651.44837

236.5

[M]+

630.47315

247.1

[M]-

630.47425

247.1

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)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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