CID 52924100

Pe(13:0/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C36H64NO8P
SMILES
CCCCCCCCCCCCC(=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/C36H64NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,19,21,34H,3-4,6,8-10,12,14-15,18,20,22-33,37H2,1-2H3,(H,40,41)/b7-5-,13-11-,17-16-,21-19-/t34-/m1/s1
InChIKey
LJRKKSBIPGDNNM-FCDKFIKWSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.43695 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.44423 259.6
[M+Na]+ 692.42617 264.9
[M-H]- 668.42967 254.4
[M+NH4]+ 687.47077 265.1
[M+K]+ 708.40011 263.4
[M+H-H2O]+ 652.43421 250.1
[M+HCOO]- 714.43515 263.6
[M+CH3COO]- 728.45080 272.5
[M+Na-2H]- 690.41162 241.3
[M]+ 669.43640 255.1
[M]- 669.43750 255.1
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.