CID 52923272

Pc(20:4(5z,8z,11z,14z)/12:0)

Structural Information

Molecular Formula
C40H73NO8P
SMILES
CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C40H72NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-24-15-13-11-9-7-2/h14,16,18-19,21-22,25-26,38H,6-13,15,17,20,23-24,27-37H2,1-5H3/p+1/b16-14-,19-18-,22-21-,26-25-/t38-/m1/s1
InChIKey
BCCQKLKAZZAWEE-GVPNCGNSSA-O
Compound name
2-[[(2R)-2-dodecanoyloxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.5074 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.51468 274.4
[M+Na]+ 749.49662 278.4
[M-H]- 725.50012 271.4
[M+NH4]+ 744.54122 283.7
[M+K]+ 765.47056 278.9
[M+H-H2O]+ 709.50466 259.9
[M+HCOO]- 771.50560 282.9
[M+CH3COO]- 785.52125 277.9
[M+Na-2H]- 747.48207 255.6
[M]+ 726.50685 272.1
[M]- 726.50795 272.1
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.