CID 86289548

1-palmitoyl-2-(10-hydroperoxy-8e-octadecenoyl)-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)CCCCCC/C=C/C(CCCCCCCC)OO
InChI
InChI=1S/C42H82NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-25-29-33-41(44)49-37-40(38-51-54(47,48)50-36-35-43(3,4)5)52-42(45)34-30-26-22-21-24-28-32-39(53-46)31-27-23-13-11-9-7-2/h28,32,39-40H,6-27,29-31,33-38H2,1-5H3,(H-,46,47,48)/p+1/b32-28+/t39?,40-/m1/s1
InChIKey
WDVMUQGXOAZRKX-JLMWPCEGSA-O
Compound name
2-[[(2R)-3-hexadecanoyloxy-2-[(E)-10-hydroperoxyoctadec-8-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 290.3
[M+Na]+ 815.56466 290.5
[M-H]- 791.56816 286.3
[M+NH4]+ 810.60926 299.3
[M+K]+ 831.53860 293.6
[M+H-H2O]+ 775.57270 275.1
[M+HCOO]- 837.57364 291.0
[M+CH3COO]- 851.58929 288.7
[M+Na-2H]- 813.55011 268.3
[M]+ 792.57489 289.1
[M]- 792.57599 289.1
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.