PubChemLite - Ps(20:5(5z,8z,11z,14z,17z)/0:0) (C26H42NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H42NO9P/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/h3-4,6-7,9-10,12-13,15-16,23-24,28H,2,5,8,11,14,17-22,27H2,1H3,(H,30,31)(H,32,33)/b4-3-,7-6-,10-9-,13-12-,16-15-/t23-,24+/m1/s1

InChIKey

GXWJRGLFYSTLKU-AQFYTDKMSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]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]+	544.26698	221.7
[M+Na]+	566.24892	227.3
[M-H]-	542.25242	222.3
[M+NH4]+	561.29352	225.5
[M+K]+	582.22286	221.9
[M+H-H2O]+	526.25696	211.7
[M+HCOO]-	588.25790	224.8
[M+CH3COO]-	602.27355	242.3
[M+Na-2H]-	564.23437	207.2
[M]+	543.25915	215.0
[M]-	543.26025	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.26698

221.7

[M+Na]+

566.24892

227.3

[M-H]-

542.25242

222.3

[M+NH4]+

561.29352

225.5

[M+K]+

582.22286

221.9

[M+H-H2O]+

526.25696

211.7

[M+HCOO]-

588.25790

224.8

[M+CH3COO]-

602.27355

242.3

[M+Na-2H]-

564.23437

207.2

[M]+

543.25915

215.0

[M]-

543.26025

215.0

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

Ps(20:5(5z,8z,11z,14z,17z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe