CID 86583340

1-palmitoyl-2-[(10e)-9-hydroperoxyoctadecenoyl]-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C42H83NO10P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(/C=C/CCCCCCC)OO
InChI
InChI=1S/C42H82NO10P/c1-6-8-10-12-14-15-16-17-18-19-21-25-29-33-41(44)49-37-40(38-51-54(47,48)50-36-35-43(3,4)5)52-42(45)34-30-26-22-24-28-32-39(53-46)31-27-23-20-13-11-9-7-2/h27,31,39-40H,6-26,28-30,32-38H2,1-5H3,(H-,46,47,48)/p+1/b31-27+/t39?,40-/m1/s1
InChIKey
PZGLXPVJRAJRPD-QGTBWRAMSA-O
Compound name
2-[[(2R)-3-hexadecanoyloxy-2-[(E)-9-hydroperoxyoctadec-10-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

792.57544 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.58272 286.8
[M+Na]+ 815.56466 289.0
[M+NH4]+ 810.60926 267.2
[M+K]+ 831.53860 294.2
[M-H]- 791.56816 251.3
[M+Na-2H]- 813.55011 274.5
[M]+ 792.57489 286.9
[M]- 792.57599 286.9
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.