CID 101206045

Phddia-pc

Structural Information

Molecular Formula
C36H69NO11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(/C=C/C(=O)O)O
InChI
InChI=1S/C36H68NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-35(41)45-30-33(31-47-49(43,44)46-29-28-37(2,3)4)48-36(42)25-22-19-16-17-20-23-32(38)26-27-34(39)40/h26-27,32-33,38H,5-25,28-31H2,1-4H3,(H-,39,40,43,44)/p+1/b27-26+/t32?,33-/m1/s1
InChIKey
ROXGEXKMHGJPKJ-RPBMCPQRSA-O
Compound name
2-[[(2R)-2-[(E)-11-carboxy-9-hydroxyundec-10-enoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

722.4608 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.46808 268.5
[M+Na]+ 745.45002 269.2
[M-H]- 721.45352 268.9
[M+NH4]+ 740.49462 277.8
[M+K]+ 761.42396 269.9
[M+H-H2O]+ 705.45806 253.4
[M+HCOO]- 767.45900 268.0
[M+CH3COO]- 781.47465 272.2
[M+Na-2H]- 743.43547 249.0
[M]+ 722.46025 266.4
[M]- 722.46135 266.4
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.