CID 52923470

Pc(22:0/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C50H95NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=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/C50H94NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,29,31,48H,6-14,16,18-20,22,24-28,30,32-47H2,1-5H3/p+1/b17-15-,23-21-,31-29-/t48-/m1/s1
InChIKey
CAHVTALBVQRUQD-QSSZNQGRSA-O
Compound name
2-[[(2R)-3-docosanoyloxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

868.6795 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.68678 307.8
[M+Na]+ 891.66872 309.3
[M-H]- 867.67222 300.2
[M+NH4]+ 886.71332 316.6
[M+K]+ 907.64266 314.5
[M+H-H2O]+ 851.67676 292.3
[M+HCOO]- 913.67770 311.6
[M+CH3COO]- 927.69335 305.6
[M+Na-2H]- 889.65417 284.6
[M]+ 868.67895 306.6
[M]- 868.68005 306.6
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.