CID 52926175

Ps(o-18:0/20:0)

Structural Information

Molecular Formula
C44H88NO9P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C44H88NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h41-42H,3-40,45H2,1-2H3,(H,47,48)(H,49,50)/t41-,42+/m1/s1
InChIKey
AIMMXYVYQAUGRA-HLFYWILQSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-icosanoyloxy-3-octadecoxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

805.6197 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.62698 294.1
[M+Na]+ 828.60892 294.4
[M-H]- 804.61242 284.0
[M+NH4]+ 823.65352 298.1
[M+K]+ 844.58286 298.7
[M+H-H2O]+ 788.61696 283.0
[M+HCOO]- 850.61790 287.2
[M+CH3COO]- 864.63355 299.3
[M+Na-2H]- 826.59437 270.2
[M]+ 805.61915 290.9
[M]- 805.62025 290.9
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.