CID 52925429

Ps(18:0/21:0)

Structural Information

Molecular Formula
C45H88NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C45H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h41-42H,3-40,46H2,1-2H3,(H,49,50)(H,51,52)/t41-,42+/m1/s1
InChIKey
BIHSMOFTCJKNKM-HLFYWILQSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

833.61456 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.62184 298.3
[M+Na]+ 856.60378 299.0
[M-H]- 832.60728 290.7
[M+NH4]+ 851.64838 304.9
[M+K]+ 872.57772 303.7
[M+H-H2O]+ 816.61182 287.9
[M+HCOO]- 878.61276 289.3
[M+CH3COO]- 892.62841 302.8
[M+Na-2H]- 854.58923 274.8
[M]+ 833.61401 296.4
[M]- 833.61511 296.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.