PubChemLite - Pe(16:0/16:1(9z)) (C37H72NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34,38H2,1-2H3,(H,41,42)/b16-14-/t35-/m1/s1

InChIKey

CZOSTDZGCCEZTJ-WMHOIYFHSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] hexadecanoate

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]+	690.50688	268.9
[M+Na]+	712.48882	272.2
[M-H]-	688.49232	260.9
[M+NH4]+	707.53342	273.4
[M+K]+	728.46276	272.6
[M+H-H2O]+	672.49686	259.1
[M+HCOO]-	734.49780	270.0
[M+CH3COO]-	748.51345	279.0
[M+Na-2H]-	710.47427	248.7
[M]+	689.49905	265.1
[M]-	689.50015	265.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

690.50688

268.9

[M+Na]+

712.48882

272.2

[M-H]-

688.49232

260.9

[M+NH4]+

707.53342

273.4

[M+K]+

728.46276

272.6

[M+H-H2O]+

672.49686

259.1

[M+HCOO]-

734.49780

270.0

[M+CH3COO]-

748.51345

279.0

[M+Na-2H]-

710.47427

248.7

[M]+

689.49905

265.1

[M]-

689.50015

265.1

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

Pe(16:0/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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