CID 52924404

Pe(18:3(6z,9z,12z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C43H70NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C43H70NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-22,24-25,27-28,30,41H,3-4,6,8-10,15-16,20,23,26,29,31-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t41-/m1/s1
InChIKey
LAXOJOQXUPOBND-HSHOEZBASA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

759.4839 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.49118 275.2
[M+Na]+ 782.47312 281.8
[M-H]- 758.47662 270.7
[M+NH4]+ 777.51772 281.9
[M+K]+ 798.44706 281.3
[M+H-H2O]+ 742.48116 265.2
[M+HCOO]- 804.48210 279.9
[M+CH3COO]- 818.49775 286.6
[M+Na-2H]- 780.45857 256.2
[M]+ 759.48335 270.5
[M]- 759.48445 270.5
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.