CID 52929629

Pa(o-20:0/21:0)

Structural Information

Molecular Formula
C44H89O7P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChI
InChI=1S/C44H89O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(45)51-43(42-50-52(46,47)48)41-49-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43H,3-42H2,1-2H3,(H2,46,47,48)/t43-/m1/s1
InChIKey
UZAGFNXIOZVIBB-VZUYHUTRSA-N
Compound name
[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

760.6346 Da
Monoisotopic Mass

18.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.64188 290.1
[M+Na]+ 783.62382 289.0
[M-H]- 759.62732 273.3
[M+NH4]+ 778.66842 291.1
[M+K]+ 799.59776 294.2
[M+H-H2O]+ 743.63186 279.0
[M+HCOO]- 805.63280 290.3
[M+CH3COO]- 819.64845 290.9
[M+Na-2H]- 781.60927 265.7
[M]+ 760.63405 288.3
[M]- 760.63515 288.3
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.