PubChemLite - Ps(16:0/15:0) (C37H72NO10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-35(39)45-30-33(31-46-49(43,44)47-32-34(38)37(41)42)48-36(40)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h33-34H,3-32,38H2,1-2H3,(H,41,42)(H,43,44)/t33-,34+/m1/s1

InChIKey

OSEFRZRPEBUZHM-NOCHOARKSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-pentadecanoyloxypropoxy]-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]+	722.49668	272.9
[M+Na]+	744.47862	275.0
[M-H]-	720.48212	268.4
[M+NH4]+	739.52322	279.6
[M+K]+	760.45256	276.3
[M+H-H2O]+	704.48666	263.2
[M+HCOO]-	766.48760	267.0
[M+CH3COO]-	780.50325	282.2
[M+Na-2H]-	742.46407	252.4
[M]+	721.48885	269.8
[M]-	721.48995	269.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

722.49668

272.9

[M+Na]+

744.47862

275.0

[M-H]-

720.48212

268.4

[M+NH4]+

739.52322

279.6

[M+K]+

760.45256

276.3

[M+H-H2O]+

704.48666

263.2

[M+HCOO]-

766.48760

267.0

[M+CH3COO]-

780.50325

282.2

[M+Na-2H]-

742.46407

252.4

[M]+

721.48885

269.8

[M]-

721.48995

269.8

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

Ps(16:0/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe