PubChemLite - Ps(19:0/0:0) (C25H50NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O

InChI

InChI=1S/C25H50NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)33-19-22(27)20-34-36(31,32)35-21-23(26)25(29)30/h22-23,27H,2-21,26H2,1H3,(H,29,30)(H,31,32)/t22-,23+/m1/s1

InChIKey

QZTQWDNDCFZUCX-PKTZIBPZSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-nonadecanoyloxypropoxy]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]+	540.32958	229.0
[M+Na]+	562.31152	231.6
[M-H]-	538.31502	225.7
[M+NH4]+	557.35612	231.0
[M+K]+	578.28546	228.1
[M+H-H2O]+	522.31956	218.7
[M+HCOO]-	584.32050	228.0
[M+CH3COO]-	598.33615	246.1
[M+Na-2H]-	560.29697	212.2
[M]+	539.32175	223.1
[M]-	539.32285	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.32958

229.0

[M+Na]+

562.31152

231.6

[M-H]-

538.31502

225.7

[M+NH4]+

557.35612

231.0

[M+K]+

578.28546

228.1

[M+H-H2O]+

522.31956

218.7

[M+HCOO]-

584.32050

228.0

[M+CH3COO]-

598.33615

246.1

[M+Na-2H]-

560.29697

212.2

[M]+

539.32175

223.1

[M]-

539.32285

223.1

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

Ps(19:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe