PubChemLite - Ps(18:2(9z,12z)/0:0) (C24H44NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h6-7,9-10,21-22,26H,2-5,8,11-20,25H2,1H3,(H,28,29)(H,30,31)/b7-6-,10-9-/t21-,22+/m1/s1

InChIKey

HLISFLFEEBTXRV-FRZHUQNDSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]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]+	522.28268	220.9
[M+Na]+	544.26462	224.9
[M-H]-	520.26812	219.7
[M+NH4]+	539.30922	223.7
[M+K]+	560.23856	220.1
[M+H-H2O]+	504.27266	210.9
[M+HCOO]-	566.27360	222.1
[M+CH3COO]-	580.28925	240.6
[M+Na-2H]-	542.25007	205.7
[M]+	521.27485	214.7
[M]-	521.27595	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.28268

220.9

[M+Na]+

544.26462

224.9

[M-H]-

520.26812

219.7

[M+NH4]+

539.30922

223.7

[M+K]+

560.23856

220.1

[M+H-H2O]+

504.27266

210.9

[M+HCOO]-

566.27360

222.1

[M+CH3COO]-

580.28925

240.6

[M+Na-2H]-

542.25007

205.7

[M]+

521.27485

214.7

[M]-

521.27595

214.7

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

Ps(18:2(9z,12z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe