CID 52924995

Pe(o-18:0/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C45H84NO7P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,26,28,44H,3-10,12,14-16,18,20-21,24-25,27,29-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,23-22-,28-26-/t44-/m1/s1
InChIKey
UGKVFIZNRNQIQL-WAGJKFIYSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-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

781.5985 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.60578 287.6
[M+Na]+ 804.58772 290.6
[M-H]- 780.59122 275.9
[M+NH4]+ 799.63232 290.1
[M+K]+ 820.56166 293.0
[M+H-H2O]+ 764.59576 276.3
[M+HCOO]- 826.59670 289.7
[M+CH3COO]- 840.61235 295.7
[M+Na-2H]- 802.57317 265.0
[M]+ 781.59795 283.1
[M]- 781.59905 283.1
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.