CID 52924293

Pe(17:2(9z,12z)/13:0)

Structural Information

Molecular Formula
C35H66NO8P
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C35H66NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-34(37)41-31-33(32-43-45(39,40)42-30-29-36)44-35(38)28-26-24-22-19-14-12-10-8-6-4-2/h9,11,15-16,33H,3-8,10,12-14,17-32,36H2,1-2H3,(H,39,40)/b11-9-,16-15-/t33-/m1/s1
InChIKey
YNTDYOHJTNVQOI-GLOYYYSISA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.4526 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.45988 260.2
[M+Na]+ 682.44182 264.4
[M-H]- 658.44532 253.7
[M+NH4]+ 677.48642 265.0
[M+K]+ 698.41576 263.5
[M+H-H2O]+ 642.44986 250.6
[M+HCOO]- 704.45080 262.9
[M+CH3COO]- 718.46645 272.3
[M+Na-2H]- 680.42727 241.3
[M]+ 659.45205 256.0
[M]- 659.45315 256.0
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.