CID 52929776

18:0/12-hete pc

Structural Information

Molecular Formula
C46H85NO9P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C=C\[C@H](C/C=C\CCCCC)O
InChI
InChI=1S/C46H84NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-25-29-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-26-23-22-24-28-32-36-43(48)35-31-27-13-11-9-7-2/h23-24,26-28,31-32,36,43-44,48H,6-22,25,29-30,33-35,37-42H2,1-5H3/p+1/b26-23-,28-24-,31-27-,36-32+/t43-,44+/m0/s1
InChIKey
YETXCLLSHIMTGE-KDCNQZJWSA-O
Compound name
2-[hydroxy-[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

826.5962 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.60348 292.8
[M+Na]+ 849.58542 294.6
[M-H]- 825.58892 289.2
[M+NH4]+ 844.63002 302.0
[M+K]+ 865.55936 298.1
[M+H-H2O]+ 809.59346 277.2
[M+HCOO]- 871.59440 294.6
[M+CH3COO]- 885.61005 293.5
[M+Na-2H]- 847.57087 271.3
[M]+ 826.59565 290.7
[M]- 826.59675 290.7
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.