CID 53479838

Pe(20:5(5z,8z,11z,14z,17z)/24:1(15z))

Structural Information

Molecular Formula
C49H86NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN
InChI
InChI=1S/C49H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50)45-55-48(51)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,27,29,33,35,47H,3-5,7,9-11,13,15-16,21-26,28,30-32,34,36-46,50H2,1-2H3,(H,53,54)/b8-6-,14-12-,19-17-,20-18-,29-27-,35-33-/t47-/m1/s1
InChIKey
JWOCZZMDIHXGFP-OIJZNSFSSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

847.60913 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.61641 296.8
[M+Na]+ 870.59835 301.1
[M-H]- 846.60185 288.4
[M+NH4]+ 865.64295 302.7
[M+K]+ 886.57229 304.1
[M+H-H2O]+ 830.60639 286.2
[M+HCOO]- 892.60733 297.6
[M+CH3COO]- 906.62298 304.8
[M+Na-2H]- 868.58380 274.6
[M]+ 847.60858 293.3
[M]- 847.60968 293.3
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.