PubChemLite - Ps(14:0/12:0) (C32H62NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H62NO10P/c1-3-5-7-9-11-13-14-16-17-19-21-23-30(34)40-25-28(26-41-44(38,39)42-27-29(33)32(36)37)43-31(35)24-22-20-18-15-12-10-8-6-4-2/h28-29H,3-27,33H2,1-2H3,(H,36,37)(H,38,39)/t28-,29+/m1/s1

InChIKey

IDOKDSPXZQQEDC-WDYNHAJCSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-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]+	652.41841	256.3
[M+Na]+	674.40035	259.2
[M-H]-	650.40385	253.7
[M+NH4]+	669.44495	263.1
[M+K]+	690.37429	258.5
[M+H-H2O]+	634.40839	247.1
[M+HCOO]-	696.40933	252.5
[M+CH3COO]-	710.42498	268.9
[M+Na-2H]-	672.38580	237.9
[M]+	651.41058	252.7
[M]-	651.41168	252.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

652.41841

256.3

[M+Na]+

674.40035

259.2

[M-H]-

650.40385

253.7

[M+NH4]+

669.44495

263.1

[M+K]+

690.37429

258.5

[M+H-H2O]+

634.40839

247.1

[M+HCOO]-

696.40933

252.5

[M+CH3COO]-

710.42498

268.9

[M+Na-2H]-

672.38580

237.9

[M]+

651.41058

252.7

[M]-

651.41168

252.7

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

Ps(14:0/12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe