CID 134812281

Pkhdia-pc

Structural Information

Molecular Formula
C31H57NO11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C31H56NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(36)40-25-28(26-42-44(38,39)41-24-23-32(2,3)4)43-31(37)22-20-27(33)19-21-29(34)35/h19,21,28H,5-18,20,22-26H2,1-4H3,(H-,34,35,38,39)/p+1/b21-19+/t28-/m1/s1
InChIKey
LIXQARDWJRUJFM-HFRCXCCNSA-O
Compound name
2-[[(2R)-2-[(E)-6-carboxy-4-oxohex-5-enoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.36694 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.37422 251.7
[M+Na]+ 673.35616 255.0
[M-H]- 649.35966 255.2
[M+NH4]+ 668.40076 263.8
[M+K]+ 689.33010 253.2
[M+H-H2O]+ 633.36420 238.4
[M+HCOO]- 695.36514 255.6
[M+CH3COO]- 709.38079 260.0
[M+Na-2H]- 671.34161 235.5
[M]+ 650.36639 250.4
[M]- 650.36749 250.4
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.