CID 91885958

Kodia-pc

Structural Information

Molecular Formula
C32H59NO11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C32H58NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31(37)41-26-29(27-43-45(39,40)42-25-24-33(2,3)4)44-32(38)21-18-19-28(34)22-23-30(35)36/h22-23,29H,5-21,24-27H2,1-4H3,(H-,35,36,39,40)/p+1/b23-22+/t29-/m1/s1
InChIKey
PEZXEQJZQAVYCZ-NLMPBQEBSA-O
Compound name
2-[[(2R)-2-[(E)-7-carboxy-5-oxohept-6-enoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

263
Patents

664.38257 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.38985 255.1
[M+Na]+ 687.37179 258.2
[M-H]- 663.37529 258.3
[M+NH4]+ 682.41639 267.2
[M+K]+ 703.34573 256.8
[M+H-H2O]+ 647.37983 241.7
[M+HCOO]- 709.38077 258.6
[M+CH3COO]- 723.39642 262.7
[M+Na-2H]- 685.35724 238.5
[M]+ 664.38202 253.9
[M]- 664.38312 253.9
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.