Ps(16:0/12:0) (C34H66NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H66NO10P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-32(36)42-27-30(28-43-46(40,41)44-29-31(35)34(38)39)45-33(37)26-24-22-20-17-12-10-8-6-4-2/h30-31H,3-29,35H2,1-2H3,(H,38,39)(H,40,41)/t30-,31+/m1/s1

InChIKey

KNOPYJGNXYXCKG-JSOSNVBQSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-3-hexadecanoyloxypropoxy]-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]+	680.449716	263.0
[M+Na]+	702.431658	265.6
[M-H]-	678.435164	259.6
[M+NH4]+	697.476263	269.7
[M+K]+	718.405598	265.7
[M+H-H2O]+	662.439700	253.6
[M+HCOO]-	724.440641	258.3
[M+CH3COO]-	738.456291	274.2
[M+Na-2H]-	700.417106	243.8
[M]+	679.44189142	259.6
[M]-	679.44298858	259.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

680.449716

263.0

[M+Na]+

702.431658

265.6

[M-H]-

678.435164

259.6

[M+NH4]+

697.476263

269.7

[M+K]+

718.405598

265.7

[M+H-H2O]+

662.439700

253.6

[M+HCOO]-

724.440641

258.3

[M+CH3COO]-

738.456291

274.2

[M+Na-2H]-

700.417106

243.8

[M]+

679.44189142

259.6

[M]-

679.44298858

259.6

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

Ps(16:0/12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe