CID 52924424

Pe(18:3(9z,12z,15z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C41H68NO8P
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C41H68NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,24,26,39H,3-4,9-10,15-16,21-23,25,27-38,42H2,1-2H3,(H,45,46)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,26-24-/t39-/m1/s1
InChIKey
NMQRXCUENBTULJ-ZOXHCELYSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

733.46826 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.47554 270.5
[M+Na]+ 756.45748 276.8
[M-H]- 732.46098 265.9
[M+NH4]+ 751.50208 276.9
[M+K]+ 772.43142 276.0
[M+H-H2O]+ 716.46552 260.7
[M+HCOO]- 778.46646 275.2
[M+CH3COO]- 792.48211 282.4
[M+Na-2H]- 754.44293 251.8
[M]+ 733.46771 265.8
[M]- 733.46881 265.8
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.