CID 134812318

Okodia-pc

Structural Information

Molecular Formula
C34H61NO11P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C34H60NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-33(39)43-28-31(29-45-47(41,42)44-27-26-35(2,3)4)46-34(40)23-20-21-30(36)24-25-32(37)38/h12-13,24-25,31H,5-11,14-23,26-29H2,1-4H3,(H-,37,38,41,42)/p+1/b13-12-,25-24+/t31-/m1/s1
InChIKey
WBZDEIQBKMWQFC-PESZKXNGSA-O
Compound name
2-[[(2R)-2-[(E)-7-carboxy-5-oxohept-6-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.3982 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.40548 259.9
[M+Na]+ 713.38742 263.2
[M-H]- 689.39092 263.1
[M+NH4]+ 708.43202 272.2
[M+K]+ 729.36136 262.2
[M+H-H2O]+ 673.39546 246.4
[M+HCOO]- 735.39640 263.4
[M+CH3COO]- 749.41205 266.7
[M+Na-2H]- 711.37287 243.0
[M]+ 690.39765 258.6
[M]- 690.39875 258.6
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.