PubChemLite - Ps(p-20:0/0:0) (C26H52NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H52NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-21-24(28)22-34-36(31,32)35-23-25(27)26(29)30/h19-20,24-25,28H,2-18,21-23,27H2,1H3,(H,29,30)(H,31,32)/b20-19-/t24-,25+/m1/s1

InChIKey

OXOXTQYBMGPJGS-FNNPXFNLSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-icos-1-enoxy]propoxy]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]+	538.35038	229.5
[M+Na]+	560.33232	232.0
[M-H]-	536.33582	223.8
[M+NH4]+	555.37692	229.2
[M+K]+	576.30626	228.4
[M+H-H2O]+	520.34036	218.4
[M+HCOO]-	582.34130	230.6
[M+CH3COO]-	596.35695	246.2
[M+Na-2H]-	558.31777	212.1
[M]+	537.34255	222.9
[M]-	537.34365	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.35038

229.5

[M+Na]+

560.33232

232.0

[M-H]-

536.33582

223.8

[M+NH4]+

555.37692

229.2

[M+K]+

576.30626

228.4

[M+H-H2O]+

520.34036

218.4

[M+HCOO]-

582.34130

230.6

[M+CH3COO]-

596.35695

246.2

[M+Na-2H]-

558.31777

212.1

[M]+

537.34255

222.9

[M]-

537.34365

222.9

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

Ps(p-20:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe