CID 131821682

Dtxsid301344654

Structural Information

Molecular Formula
C53H94NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C53H94NO8P/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/h8,10,14,16,19-22,27,29,33,35,51H,5-7,9,11-13,15,17-18,23-26,28,30-32,34,36-50H2,1-4H3,(H,57,58)/b10-8-,16-14-,21-19-,22-20-,29-27-,35-33-
InChIKey
RRGYWCNDWYAQGN-WJOPXZNHSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

903.6717 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 904.67898 316.6
[M+Na]+ 926.66092 321.9
[M-H]- 902.66442 309.1
[M+NH4]+ 921.70552 327.5
[M+K]+ 942.63486 327.3
[M+H-H2O]+ 886.66896 307.8
[M+HCOO]- 948.66990 315.7
[M+CH3COO]- 962.68555 317.8
[M+Na-2H]- 924.64637 294.1
[M]+ 903.67115 316.3
[M]- 903.67225 316.3
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.