PubChemLite - Ps(p-16:0/12:0) (C34H66NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCC

InChI

InChI=1S/C34H66NO9P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-41-28-31(29-42-45(39,40)43-30-32(35)34(37)38)44-33(36)26-24-22-20-18-12-10-8-6-4-2/h25,27,31-32H,3-24,26,28-30,35H2,1-2H3,(H,37,38)(H,39,40)/b27-25-/t31-,32+/m1/s1

InChIKey

IVTVTYQKHJKCQY-HRORMRJYSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-3-[(Z)-hexadec-1-enoxy]propoxy]-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]+	664.45478	259.5
[M+Na]+	686.43672	262.1
[M-H]-	662.44022	254.0
[M+NH4]+	681.48132	263.9
[M+K]+	702.41066	261.8
[M+H-H2O]+	646.44476	249.4
[M+HCOO]-	708.44570	257.4
[M+CH3COO]-	722.46135	271.8
[M+Na-2H]-	684.42217	240.1
[M]+	663.44695	255.1
[M]-	663.44805	255.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

664.45478

259.5

[M+Na]+

686.43672

262.1

[M-H]-

662.44022

254.0

[M+NH4]+

681.48132

263.9

[M+K]+

702.41066

261.8

[M+H-H2O]+

646.44476

249.4

[M+HCOO]-

708.44570

257.4

[M+CH3COO]-

722.46135

271.8

[M+Na-2H]-

684.42217

240.1

[M]+

663.44695

255.1

[M]-

663.44805

255.1

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

Ps(p-16:0/12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe