CID 134812320

Ohooa-pc

Structural Information

Molecular Formula
C34H63NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC(/C=C/C=O)O
InChI
InChI=1S/C34H62NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33(38)42-29-32(30-44-46(40,41)43-28-26-35(2,3)4)45-34(39)25-20-22-31(37)23-21-27-36/h12-13,21,23,27,31-32,37H,5-11,14-20,22,24-26,28-30H2,1-4H3/p+1/b13-12-,23-21+/t31?,32-/m1/s1
InChIKey
JTSKGIGYRKRXTE-QQIMVVNNSA-O
Compound name
2-[hydroxy-[(2R)-2-[(E)-5-hydroxy-8-oxooct-6-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.41895 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.42623 259.2
[M+Na]+ 699.40817 262.1
[M-H]- 675.41167 259.8
[M+NH4]+ 694.45277 269.0
[M+K]+ 715.38211 261.0
[M+H-H2O]+ 659.41621 245.0
[M+HCOO]- 721.41715 264.7
[M+CH3COO]- 735.43280 265.2
[M+Na-2H]- 697.39362 241.6
[M]+ 676.41840 257.0
[M]- 676.41950 257.0
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.