CID 52926180

Ps(o-16:0/20:0)

Structural Information

Molecular Formula
C42H84NO9P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C42H84NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(44)52-39(37-50-53(47,48)51-38-40(43)42(45)46)36-49-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h39-40H,3-38,43H2,1-2H3,(H,45,46)(H,47,48)/t39-,40+/m1/s1
InChIKey
PDNKYSOBMKUPOM-PVXQIPPMSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-hexadecoxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

777.5884 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.59568 287.8
[M+Na]+ 800.57762 288.4
[M-H]- 776.58112 278.4
[M+NH4]+ 795.62222 291.8
[M+K]+ 816.55156 291.9
[M+H-H2O]+ 760.58566 276.9
[M+HCOO]- 822.58660 281.7
[M+CH3COO]- 836.60225 294.1
[M+Na-2H]- 798.56307 264.6
[M]+ 777.58785 284.4
[M]- 777.58895 284.4
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.