CID 52923424

Pc(21:0/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C49H93NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C49H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3,4)5)58-49(52)42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,28,30,47H,6-14,16,18-20,22,24-27,29,31-46H2,1-5H3/p+1/b17-15-,23-21-,30-28-/t47-/m1/s1
InChIKey
OCNFWGYAUCBGBE-IYJDUGTBSA-O
Compound name
2-[[(2R)-3-henicosanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

854.6639 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.67118 304.8
[M+Na]+ 877.65312 306.5
[M-H]- 853.65662 297.6
[M+NH4]+ 872.69772 313.6
[M+K]+ 893.62706 311.2
[M+H-H2O]+ 837.66116 289.3
[M+HCOO]- 899.66210 308.9
[M+CH3COO]- 913.67775 303.0
[M+Na-2H]- 875.63857 281.9
[M]+ 854.66335 303.4
[M]- 854.66445 303.4
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.