PubChemLite - Pe(22:6(4z,7z,10z,13z,16z,19z)/0:0) (C27H44NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28/h3-4,6-7,9-10,12-13,15-16,18-19,26,29H,2,5,8,11,14,17,20-25,28H2,1H3,(H,31,32)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t26-/m1/s1

InChIKey

XEVRBOQZSXWGQO-PAUXXPOVSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (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]+	526.29278	220.2
[M+Na]+	548.27472	227.1
[M+NH4]+	543.31932	223.4
[M+K]+	564.24866	224.2
[M-H]-	524.27822	216.4
[M+Na-2H]-	546.26017	225.6
[M]+	525.28495	220.3
[M]-	525.28605	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.29278

220.2

[M+Na]+

548.27472

227.1

[M+NH4]+

543.31932

223.4

[M+K]+

564.24866

224.2

[M-H]-

524.27822

216.4

[M+Na-2H]-

546.26017

225.6

[M]+

525.28495

220.3

[M]-

525.28605

220.3

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

Pe(22:6(4z,7z,10z,13z,16z,19z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe