CID 52924441

Pe(18:4(6z,9z,12z,15z)/14:0)

Structural Information

Molecular Formula
C37H66NO8P
SMILES
CCCCCCCCCCCCCC(=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/C37H66NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,20-21,35H,3-4,6,8-10,12,14-15,18-19,22-34,38H2,1-2H3,(H,41,42)/b7-5-,13-11-,17-16-,21-20-/t35-/m1/s1
InChIKey
RHNPZYSPJNYCKQ-COAQNPCESA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

683.4526 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.45988 262.9
[M+Na]+ 706.44182 268.0
[M-H]- 682.44532 257.3
[M+NH4]+ 701.48642 268.3
[M+K]+ 722.41576 266.9
[M+H-H2O]+ 666.44986 253.2
[M+HCOO]- 728.45080 266.5
[M+CH3COO]- 742.46645 275.2
[M+Na-2H]- 704.42727 244.2
[M]+ 683.45205 258.4
[M]- 683.45315 258.4
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.