PubChemLite - Pe(o-16:0/22:4(7z,10z,13z,16z)) (C43H80NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,24,26,42H,3-10,12,14-16,18,20,23,25,27-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,22-21-,26-24-/t42-/m1/s1

InChIKey

YHSWSUHZIXJBHZ-OWTAGOBYSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

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]+	754.57454	281.3
[M+Na]+	776.55648	284.7
[M-H]-	752.55998	270.4
[M+NH4]+	771.60108	283.9
[M+K]+	792.53042	286.3
[M+H-H2O]+	736.56452	270.2
[M+HCOO]-	798.56546	284.2
[M+CH3COO]-	812.58111	290.4
[M+Na-2H]-	774.54193	259.5
[M]+	753.56671	276.6
[M]-	753.56781	276.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

754.57454

281.3

[M+Na]+

776.55648

284.7

[M-H]-

752.55998

270.4

[M+NH4]+

771.60108

283.9

[M+K]+

792.53042

286.3

[M+H-H2O]+

736.56452

270.2

[M+HCOO]-

798.56546

284.2

[M+CH3COO]-

812.58111

290.4

[M+Na-2H]-

774.54193

259.5

[M]+

753.56671

276.6

[M]-

753.56781

276.6

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

Pe(o-16:0/22:4(7z,10z,13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe