CID 52929786

18:0/14-hdohe-pe

Structural Information

Molecular Formula
C45H78NO9P
SMILES
CCCCCCCCCCCCCCCCCC(=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/C45H78NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-21-24-28-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46)55-45(49)37-33-29-25-22-19-18-20-23-27-31-35-42(47)34-30-26-10-8-6-4-2/h6,8,18-19,23,25-27,29-31,35,42-43,47H,3-5,7,9-17,20-22,24,28,32-34,36-41,46H2,1-2H3,(H,50,51)/b8-6-,19-18-,27-23-,29-25-,30-26-,35-31+/t42?,43-/m1/s1
InChIKey
WTJFOADFPCHAKT-BDGBNODMSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-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

807.54144 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.54872 284.9
[M+Na]+ 830.53066 288.8
[M-H]- 806.53416 279.6
[M+NH4]+ 825.57526 290.9
[M+K]+ 846.50460 290.6
[M+H-H2O]+ 790.53870 274.1
[M+HCOO]- 852.53964 282.9
[M+CH3COO]- 866.55529 294.6
[M+Na-2H]- 828.51611 263.8
[M]+ 807.54089 280.7
[M]- 807.54199 280.7
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.