CID 52925124

Pe(p-20:0/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C47H86NO7P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-24,28,30,39,42,46H,3-10,12,14-16,18,20-22,25-27,29,31-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b13-11-,19-17-,24-23-,30-28-,42-39-/t46-/m1/s1
InChIKey
BAZJUBJVELGOGH-TXQAUWGCSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

807.6142 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.62148 291.7
[M+Na]+ 830.60342 295.0
[M-H]- 806.60692 280.1
[M+NH4]+ 825.64802 294.6
[M+K]+ 846.57736 297.8
[M+H-H2O]+ 790.61146 280.3
[M+HCOO]- 852.61240 294.0
[M+CH3COO]- 866.62805 299.8
[M+Na-2H]- 828.58887 268.9
[M]+ 807.61365 287.2
[M]- 807.61475 287.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.