CID 53479564

Gpetn(14:1n5/20:3n9)

Structural Information

Molecular Formula
C39H70NO8P
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C39H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h10,12,16-17,19-20,24,26,37H,3-9,11,13-15,18,21-23,25,27-36,40H2,1-2H3,(H,43,44)/b12-10-,17-16-,20-19-,26-24-/t37-/m1/s1
InChIKey
SMXMFTJWRTVDGF-JAAXCRINSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

711.4839 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.49118 269.0
[M+Na]+ 734.47312 273.7
[M+NH4]+ 729.51772 273.8
[M+K]+ 750.44706 273.6
[M-H]- 710.47662 261.7
[M+Na-2H]- 732.45857 270.0
[M]+ 711.48335 268.6
[M]- 711.48445 268.6
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.