PubChemLite - Ps(18:3(9z,12z,15z)/0:0) (C24H42NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H42NO9P/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/h3-4,6-7,9-10,21-22,26H,2,5,8,11-20,25H2,1H3,(H,28,29)(H,30,31)/b4-3-,7-6-,10-9-/t21-,22+/m1/s1

InChIKey

JHARNNCEHJWSFF-VWUOWRRBSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]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]+	520.26698	218.8
[M+Na]+	542.24892	223.4
[M-H]-	518.25242	218.4
[M+NH4]+	537.29352	221.9
[M+K]+	558.22286	218.1
[M+H-H2O]+	502.25696	208.9
[M+HCOO]-	564.25790	220.9
[M+CH3COO]-	578.27355	239.3
[M+Na-2H]-	540.23437	204.1
[M]+	519.25915	212.3
[M]-	519.26025	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.26698

218.8

[M+Na]+

542.24892

223.4

[M-H]-

518.25242

218.4

[M+NH4]+

537.29352

221.9

[M+K]+

558.22286

218.1

[M+H-H2O]+

502.25696

208.9

[M+HCOO]-

564.25790

220.9

[M+CH3COO]-

578.27355

239.3

[M+Na-2H]-

540.23437

204.1

[M]+

519.25915

212.3

[M]-

519.26025

212.3

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

Ps(18:3(9z,12z,15z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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