CID 134812310

Okhdia-pc

Structural Information

Molecular Formula
C33H59NO11P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C33H58NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(38)42-27-30(28-44-46(40,41)43-26-25-34(2,3)4)45-33(39)24-22-29(35)21-23-31(36)37/h12-13,21,23,30H,5-11,14-20,22,24-28H2,1-4H3,(H-,36,37,40,41)/p+1/b13-12-,23-21+/t30-/m1/s1
InChIKey
INURYFYRLCBFOH-UHIVKOTGSA-O
Compound name
2-[[(2R)-2-[(E)-6-carboxy-4-oxohex-5-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

676.38257 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.38985 256.5
[M+Na]+ 699.37179 260.0
[M-H]- 675.37529 260.1
[M+NH4]+ 694.41639 268.9
[M+K]+ 715.34573 258.6
[M+H-H2O]+ 659.37983 243.1
[M+HCOO]- 721.38077 260.4
[M+CH3COO]- 735.39642 264.0
[M+Na-2H]- 697.35724 240.0
[M]+ 676.38202 255.2
[M]- 676.38312 255.2
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.