CID 52924003

Pc(p-20:0/18:2(9z,12z))

Structural Information

Molecular Formula
C46H89NO7P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-41-51-43-45(44-53-55(49,50)52-42-40-47(3,4)5)54-46(48)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h15,17,21,25,38,41,45H,6-14,16,18-20,22-24,26-37,39-40,42-44H2,1-5H3/p+1/b17-15-,25-21-,41-38-/t45-/m1/s1
InChIKey
ULNPTIISMTUQGO-YJHBCDFVSA-O
Compound name
2-[hydroxy-[(2R)-3-[(Z)-icos-1-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

798.6377 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.64498 295.9
[M+Na]+ 821.62692 297.5
[M-H]- 797.63042 286.8
[M+NH4]+ 816.67152 302.1
[M+K]+ 837.60086 301.1
[M+H-H2O]+ 781.63496 279.9
[M+HCOO]- 843.63590 303.0
[M+CH3COO]- 857.65155 294.8
[M+Na-2H]- 819.61237 273.3
[M]+ 798.63715 293.5
[M]- 798.63825 293.5
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.