PubChemLite - Ps(22:4(7z,10z,13z,16z)/15:0) (C43H76NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-41(45)51-36-39(37-52-55(49,50)53-38-40(44)43(47)48)54-42(46)35-33-31-29-27-24-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23,25,39-40H,3-10,12,14-16,19,22,24,26-38,44H2,1-2H3,(H,47,48)(H,49,50)/b13-11-,18-17-,21-20-,25-23-/t39-,40+/m1/s1

InChIKey

CVGUYFZVGSMLAW-ZOHXUKRYSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

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]+	798.52798	283.7
[M+Na]+	820.50992	287.3
[M-H]-	796.51342	280.3
[M+NH4]+	815.55452	291.7
[M+K]+	836.48386	289.2
[M+H-H2O]+	780.51796	273.8
[M+HCOO]-	842.51890	279.0
[M+CH3COO]-	856.53455	293.3
[M+Na-2H]-	818.49537	263.1
[M]+	797.52015	280.7
[M]-	797.52125	280.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

798.52798

283.7

[M+Na]+

820.50992

287.3

[M-H]-

796.51342

280.3

[M+NH4]+

815.55452

291.7

[M+K]+

836.48386

289.2

[M+H-H2O]+

780.51796

273.8

[M+HCOO]-

842.51890

279.0

[M+CH3COO]-

856.53455

293.3

[M+Na-2H]-

818.49537

263.1

[M]+

797.52015

280.7

[M]-

797.52125

280.7

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

Ps(22:4(7z,10z,13z,16z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe