Ps(14:0/22:0) (C42H82NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39+/m1/s1

InChIKey

MXERKOUIKYBOJD-RGULYWFUSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-docosanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]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]+	792.574876	288.9
[M+Na]+	814.556818	290.2
[M-H]-	790.560324	282.5
[M+NH4]+	809.601423	295.6
[M+K]+	830.530758	293.6
[M+H-H2O]+	774.564860	278.8
[M+HCOO]-	836.565801	281.1
[M+CH3COO]-	850.581451	295.2
[M+Na-2H]-	812.542266	266.5
[M]+	791.56705142	286.5
[M]-	791.56814858	286.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

792.574876

288.9

[M+Na]+

814.556818

290.2

[M-H]-

790.560324

282.5

[M+NH4]+

809.601423

295.6

[M+K]+

830.530758

293.6

[M+H-H2O]+

774.564860

278.8

[M+HCOO]-

836.565801

281.1

[M+CH3COO]-

850.581451

295.2

[M+Na-2H]-

812.542266

266.5

[M]+

791.56705142

286.5

[M]-

791.56814858

286.5

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

Ps(14:0/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe