CID 52924299

Pe(17:2(9z,12z)/16:1(9z))

Structural Information

Molecular Formula
C38H70NO8P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C38H70NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39)47-38(41)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h9,11,14-17,36H,3-8,10,12-13,18-35,39H2,1-2H3,(H,42,43)/b11-9-,16-14-,17-15-/t36-/m1/s1
InChIKey
UHCAQLVBVRBVBM-GRXHMSOISA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.4839 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.49118 268.1
[M+Na]+ 722.47312 272.4
[M-H]- 698.47662 261.3
[M+NH4]+ 717.51772 273.2
[M+K]+ 738.44706 272.2
[M+H-H2O]+ 682.48116 258.3
[M+HCOO]- 744.48210 270.4
[M+CH3COO]- 758.49775 279.2
[M+Na-2H]- 720.45857 248.5
[M]+ 699.48335 263.9
[M]- 699.48445 263.9
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.