PubChemLite - Ps(20:3(8z,11z,14z)/0:0) (C26H46NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)34-20-23(28)21-35-37(32,33)36-22-24(27)26(30)31/h6-7,9-10,12-13,23-24,28H,2-5,8,11,14-22,27H2,1H3,(H,30,31)(H,32,33)/b7-6-,10-9-,13-12-/t23-,24+/m1/s1

InChIKey

FTZJCZOBXWCRPG-YLXGIGILSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-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]+	548.29828	225.7
[M+Na]+	570.28022	230.0
[M-H]-	546.28372	224.6
[M+NH4]+	565.32482	228.8
[M+K]+	586.25416	225.6
[M+H-H2O]+	530.28826	215.6
[M+HCOO]-	592.28920	227.0
[M+CH3COO]-	606.30485	244.9
[M+Na-2H]-	568.26567	210.2
[M]+	547.29045	219.3
[M]-	547.29155	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.29828

225.7

[M+Na]+

570.28022

230.0

[M-H]-

546.28372

224.6

[M+NH4]+

565.32482

228.8

[M+K]+

586.25416

225.6

[M+H-H2O]+

530.28826

215.6

[M+HCOO]-

592.28920

227.0

[M+CH3COO]-

606.30485

244.9

[M+Na-2H]-

568.26567

210.2

[M]+

547.29045

219.3

[M]-

547.29155

219.3

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

Ps(20:3(8z,11z,14z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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