CID 52926126

Ps(o-18:0/21:0)

Structural Information

Molecular Formula
C45H90NO9P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C45H90NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-44(47)55-42(40-53-56(50,51)54-41-43(46)45(48)49)39-52-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h42-43H,3-41,46H2,1-2H3,(H,48,49)(H,50,51)/t42-,43+/m1/s1
InChIKey
SVYAEHHROLLGCM-QAZBPYKKSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

819.6353 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.64258 297.2
[M+Na]+ 842.62452 297.3
[M-H]- 818.62802 286.7
[M+NH4]+ 837.66912 301.2
[M+K]+ 858.59846 302.0
[M+H-H2O]+ 802.63256 286.0
[M+HCOO]- 864.63350 289.9
[M+CH3COO]- 878.64915 301.8
[M+Na-2H]- 840.60997 272.9
[M]+ 819.63475 294.2
[M]- 819.63585 294.2
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.