CID 52924710

Pe(21:0/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C46H86NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C46H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47)55-46(49)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,44H,3-11,13,15-17,19,21-24,26,28-43,47H2,1-2H3,(H,50,51)/b14-12-,20-18-,27-25-/t44-/m1/s1
InChIKey
XKSHZWJZRHQSMS-DYQFQHHHSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

811.60913 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.61641 293.5
[M+Na]+ 834.59835 296.4
[M-H]- 810.60185 283.6
[M+NH4]+ 829.64295 298.4
[M+K]+ 850.57229 299.6
[M+H-H2O]+ 794.60639 282.9
[M+HCOO]- 856.60733 292.7
[M+CH3COO]- 870.62298 300.5
[M+Na-2H]- 832.58380 270.8
[M]+ 811.60858 290.1
[M]- 811.60968 290.1
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.