CID 101206047

Phoda-pc

Structural Information

Molecular Formula
C36H69NO10P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(/C=C/C=O)O
InChI
InChI=1S/C36H68NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-26-35(40)44-31-34(32-46-48(42,43)45-30-28-37(2,3)4)47-36(41)27-22-19-16-17-20-24-33(39)25-23-29-38/h23,25,29,33-34,39H,5-22,24,26-28,30-32H2,1-4H3/p+1/b25-23+/t33?,34-/m1/s1
InChIKey
NLLIYSQDIWHBBB-IKSFTUCDSA-O
Compound name
2-[[(2R)-3-hexadecanoyloxy-2-[(E)-9-hydroxy-12-oxododec-10-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.4659 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.47318 268.1
[M+Na]+ 729.45512 269.9
[M-H]- 705.45862 267.0
[M+NH4]+ 724.49972 277.5
[M+K]+ 745.42906 270.1
[M+H-H2O]+ 689.46316 253.5
[M+HCOO]- 751.46410 271.9
[M+CH3COO]- 765.47975 272.1
[M+Na-2H]- 727.44057 249.0
[M]+ 706.46535 266.2
[M]- 706.46645 266.2
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.