PubChemLite - Ps(18:0/15:0) (C39H76NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h35-36H,3-34,40H2,1-2H3,(H,43,44)(H,45,46)/t35-,36+/m1/s1

InChIKey

BURSBPUKIKFQEZ-XDSPJLLDSA-N

Compound name

(2S)-2-amino-3-[hydroxy-[(2R)-3-octadecanoyloxy-2-pentadecanoyloxypropoxy]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]+	750.52798	279.4
[M+Na]+	772.50992	281.1
[M-H]-	748.51342	274.1
[M+NH4]+	767.55452	286.0
[M+K]+	788.48386	283.3
[M+H-H2O]+	732.51796	269.5
[M+HCOO]-	794.51890	272.7
[M+CH3COO]-	808.53455	287.4
[M+Na-2H]-	770.49537	258.1
[M]+	749.52015	276.5
[M]-	749.52125	276.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

750.52798

279.4

[M+Na]+

772.50992

281.1

[M-H]-

748.51342

274.1

[M+NH4]+

767.55452

286.0

[M+K]+

788.48386

283.3

[M+H-H2O]+

732.51796

269.5

[M+HCOO]-

794.51890

272.7

[M+CH3COO]-

808.53455

287.4

[M+Na-2H]-

770.49537

258.1

[M]+

749.52015

276.5

[M]-

749.52125

276.5

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

Ps(18:0/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe