CID 52929785

16:0/14-hdohe-pe

Structural Information

Molecular Formula
C43H74NO9P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CC)O
InChI
InChI=1S/C43H74NO9P/c1-3-5-7-9-11-12-13-14-15-19-22-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-27-23-20-17-16-18-21-25-29-33-40(45)32-28-24-10-8-6-4-2/h6,8,16-17,21,23-25,27-29,33,40-41,45H,3-5,7,9-15,18-20,22,26,30-32,34-39,44H2,1-2H3,(H,48,49)/b8-6-,17-16-,25-21-,27-23-,28-24-,33-29+/t40?,41-/m1/s1
InChIKey
HHJJTYMYHYKVOT-LPUIUFANSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

779.51013 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.51741 278.7
[M+Na]+ 802.49935 283.0
[M-H]- 778.50285 274.2
[M+NH4]+ 797.54395 284.8
[M+K]+ 818.47329 284.0
[M+H-H2O]+ 762.50739 268.1
[M+HCOO]- 824.50833 277.6
[M+CH3COO]- 838.52398 289.3
[M+Na-2H]- 800.48480 258.4
[M]+ 779.50958 274.2
[M]- 779.51068 274.2
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.