CID 134812330

Ohddia-pc

Structural Information

Molecular Formula
C38H71NO11P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(/C=C/C(=O)O)O
InChI
InChI=1S/C38H70NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26-37(43)47-32-35(33-49-51(45,46)48-31-30-39(2,3)4)50-38(44)27-24-21-18-19-22-25-34(40)28-29-36(41)42/h12-13,28-29,34-35,40H,5-11,14-27,30-33H2,1-4H3,(H-,41,42,45,46)/p+1/b13-12-,29-28+/t34?,35-/m1/s1
InChIKey
DGDWIVFLCYBTSL-GNMLPVOKSA-O
Compound name
2-[[(2R)-2-[(E)-11-carboxy-9-hydroxyundec-10-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

748.4765 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.48378 272.8
[M+Na]+ 771.46572 273.8
[M-H]- 747.46922 273.3
[M+NH4]+ 766.51032 282.4
[M+K]+ 787.43966 274.9
[M+H-H2O]+ 731.47376 257.6
[M+HCOO]- 793.47470 272.3
[M+CH3COO]- 807.49035 276.1
[M+Na-2H]- 769.45117 253.1
[M]+ 748.47595 270.8
[M]- 748.47705 270.8
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.