CID 52924446

Pe(18:4(6z,9z,12z,15z)/16:1(9z))

Structural Information

Molecular Formula
C39H68NO8P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN
InChI
InChI=1S/C39H68NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,21,23,37H,3-4,6,8-10,12,15,19-20,22,24-36,40H2,1-2H3,(H,43,44)/b7-5-,13-11-,16-14-,18-17-,23-21-/t37-/m1/s1
InChIKey
RJLKXIGLIOWPQJ-PMKWSVETSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

709.46826 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.47554 266.8
[M+Na]+ 732.45748 272.0
[M+NH4]+ 727.50208 271.6
[M+K]+ 748.43142 271.7
[M-H]- 708.46098 260.3
[M+Na-2H]- 730.44293 268.3
[M]+ 709.46771 266.7
[M]- 709.46881 266.7
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.