CID 134812314

Ohhdia-pc

Structural Information

Molecular Formula
C33H61NO11P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC(/C=C/C(=O)O)O
InChI
InChI=1S/C33H60NO11P/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/h12-13,21,23,29-30,35H,5-11,14-20,22,24-28H2,1-4H3,(H-,36,37,40,41)/p+1/b13-12-,23-21+/t29?,30-/m1/s1
InChIKey
AJRLDRTXACYEBL-ISTIVLDXSA-O
Compound name
2-[[(2R)-2-[(E)-6-carboxy-4-hydroxyhex-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

678.3982 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.40548 256.3
[M+Na]+ 701.38742 258.2
[M-H]- 677.39092 258.7
[M+NH4]+ 696.43202 266.0
[M+K]+ 717.36136 257.2
[M+H-H2O]+ 661.39546 241.6
[M+HCOO]- 723.39640 257.9
[M+CH3COO]- 737.41205 262.7
[M+Na-2H]- 699.37287 238.6
[M]+ 678.39765 253.8
[M]- 678.39875 253.8
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.