CID 52923348

Pc(20:5(5z,8z,11z,14z,17z)/17:1(9z))

Structural Information

Molecular Formula
C45H79NO8P
SMILES
CCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C45H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-25-21-19-17-15-13-11-9-7-2/h8,10,14,16,19-22,24,26,29,31,43H,6-7,9,11-13,15,17-18,23,25,27-28,30,32-42H2,1-5H3/p+1/b10-8-,16-14-,21-19-,22-20-,26-24-,31-29-/t43-/m1/s1
InChIKey
UTFOVZGGMRTTOI-OMQCIONLSA-O
Compound name
2-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

792.5543 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.56158 286.6
[M+Na]+ 815.54352 290.9
[M-H]- 791.54702 283.4
[M+NH4]+ 810.58812 296.5
[M+K]+ 831.51746 292.6
[M+H-H2O]+ 775.55156 271.7
[M+HCOO]- 837.55250 294.8
[M+CH3COO]- 851.56815 288.4
[M+Na-2H]- 813.52897 266.8
[M]+ 792.55375 284.3
[M]- 792.55485 284.3
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.