CID 131821710

Dtxsid501344636

Structural Information

Molecular Formula
C53H92NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C53H92NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54(3)4)49-59-52(55)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h8,10,14,16,19-22,27,29,33,35,39,41,51H,5-7,9,11-13,15,17-18,23-26,28,30-32,34,36-38,40,42-50H2,1-4H3,(H,57,58)/b10-8-,16-14-,21-19-,22-20-,29-27-,35-33-,41-39-
InChIKey
NCSCVMPQBBZFQO-JTWIVUAWSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

901.65607 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 902.66335 315.0
[M+Na]+ 924.64529 320.9
[M-H]- 900.64879 308.3
[M+NH4]+ 919.68989 326.2
[M+K]+ 940.61923 325.8
[M+H-H2O]+ 884.65333 306.3
[M+HCOO]- 946.65427 315.0
[M+CH3COO]- 960.66992 316.7
[M+Na-2H]- 922.63074 293.0
[M]+ 901.65552 314.5
[M]- 901.65662 314.5
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.