PubChemLite - Ps(18:0/20:0) (C44H86NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C44H86NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h40-41H,3-39,45H2,1-2H3,(H,48,49)(H,50,51)/t40-,41+/m1/s1

InChIKey

NTHGOQRMMGSVMQ-ZFESHMOZSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-octadecanoyloxypropoxy]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]+	820.60622	295.2
[M+Na]+	842.58816	296.1
[M-H]-	818.59166	288.0
[M+NH4]+	837.63276	301.8
[M+K]+	858.56210	300.4
[M+H-H2O]+	802.59620	284.9
[M+HCOO]-	864.59714	286.6
[M+CH3COO]-	878.61279	300.3
[M+Na-2H]-	840.57361	272.0
[M]+	819.59839	293.1
[M]-	819.59949	293.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

820.60622

295.2

[M+Na]+

842.58816

296.1

[M-H]-

818.59166

288.0

[M+NH4]+

837.63276

301.8

[M+K]+

858.56210

300.4

[M+H-H2O]+

802.59620

284.9

[M+HCOO]-

864.59714

286.6

[M+CH3COO]-

878.61279

300.3

[M+Na-2H]-

840.57361

272.0

[M]+

819.59839

293.1

[M]-

819.59949

293.1

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

Ps(18:0/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe