PubChemLite - Pe(18:0e/22:6) (C45H80NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-/t44-/m1/s1

InChIKey

CFLIAMAPAOTPGM-AOXDHDBISA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	778.57454	283.6
[M+Na]+	800.55648	287.9
[M-H]-	776.55998	273.6
[M+NH4]+	795.60108	286.8
[M+K]+	816.53042	289.4
[M+H-H2O]+	760.56452	272.5
[M+HCOO]-	822.56546	287.5
[M+CH3COO]-	836.58111	293.4
[M+Na-2H]-	798.54193	262.1
[M]+	777.56671	278.8
[M]-	777.56781	278.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

778.57454

283.6

[M+Na]+

800.55648

287.9

[M-H]-

776.55998

273.6

[M+NH4]+

795.60108

286.8

[M+K]+

816.53042

289.4

[M+H-H2O]+

760.56452

272.5

[M+HCOO]-

822.56546

287.5

[M+CH3COO]-

836.58111

293.4

[M+Na-2H]-

798.54193

262.1

[M]+

777.56671

278.8

[M]-

777.56781

278.8

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

Pe(18:0e/22:6)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe