PubChemLite - Ps-ps (C26H48NO12P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H48NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(30)36-18-21(39-25(31)17-16-23(28)29)19-37-40(34,35)38-20-22(27)26(32)33/h21-22H,2-20,27H2,1H3,(H,28,29)(H,32,33)(H,34,35)/t21-,22+/m1/s1

InChIKey

NVHKBSKYGPFWOE-YADHBBJMSA-N

Compound name

4-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-oxobutanoic 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]+	598.29872	239.9
[M+Na]+	620.28066	242.8
[M-H]-	596.28416	242.3
[M+NH4]+	615.32526	247.7
[M+K]+	636.25460	239.7
[M+H-H2O]+	580.28870	231.0
[M+HCOO]-	642.28964	234.9
[M+CH3COO]-	656.30529	254.6
[M+Na-2H]-	618.26611	223.5
[M]+	597.29089	236.2
[M]-	597.29199	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.29872

239.9

[M+Na]+

620.28066

242.8

[M-H]-

596.28416

242.3

[M+NH4]+

615.32526

247.7

[M+K]+

636.25460

239.7

[M+H-H2O]+

580.28870

231.0

[M+HCOO]-

642.28964

234.9

[M+CH3COO]-

656.30529

254.6

[M+Na-2H]-

618.26611

223.5

[M]+

597.29089

236.2

[M]-

597.29199

236.2

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

Ps-ps

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe