CID 52924687

Pe(20:5(5z,8z,11z,14z,17z)/21:0)

Structural Information

Molecular Formula
C46H82NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=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/C46H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47)42-52-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,44H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-43,47H2,1-2H3,(H,50,51)/b8-6-,14-12-,20-18-,26-24-,32-30-/t44-/m1/s1
InChIKey
FAJWNIXXCUMDAS-JWXPWAJASA-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] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

807.5778 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.58508 289.6
[M+Na]+ 830.56702 293.7
[M-H]- 806.57052 281.4
[M+NH4]+ 825.61162 295.2
[M+K]+ 846.54096 296.0
[M+H-H2O]+ 790.57506 279.1
[M+HCOO]- 852.57600 290.6
[M+CH3COO]- 866.59165 298.2
[M+Na-2H]- 828.55247 267.9
[M]+ 807.57725 285.8
[M]- 807.57835 285.8
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.