CID 52923714

Pc(42:9)

Structural Information

Molecular Formula
C50H83NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/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/C50H82NO8P/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/h8,10,14-17,20-23,25,27,29-32,36,38,48H,6-7,9,11-13,18-19,24,26,28,33-35,37,39-47H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,23-21-,27-25-,31-29-,32-30-,38-36-/t48-/m1/s1
InChIKey
JVDHUVBREDGBHS-LTJMKADPSA-O
Compound name
2-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

856.58563 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.592906 296.9
[M+Na]+ 879.574848 302.1
[M-H]- 855.578354 294.3
[M+NH4]+ 874.619453 307.7
[M+K]+ 895.548788 304.4
[M+H-H2O]+ 839.582890 281.7
[M+HCOO]- 901.583831 305.6
[M+CH3COO]- 915.599481 297.5
[M+Na-2H]- 877.560296 276.7
[M]+ 856.58508142 294.5
[M]- 856.58617858 294.5
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.