CID 52924964

Pe(o-16:0/17:2(9z,12z))

Structural Information

Molecular Formula
C38H74NO7P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C38H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(40)46-37(36-45-47(41,42)44-34-32-39)35-43-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,37H,3-8,10,12-14,16,18-36,39H2,1-2H3,(H,41,42)/b11-9-,17-15-/t37-/m1/s1
InChIKey
FMOPHQOCOSIRDU-WFRZNGAASA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

687.52026 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.52754 269.5
[M+Na]+ 710.50948 272.5
[M-H]- 686.51298 258.8
[M+NH4]+ 705.55408 271.5
[M+K]+ 726.48342 272.9
[M+H-H2O]+ 670.51752 258.8
[M+HCOO]- 732.51846 272.6
[M+CH3COO]- 746.53411 279.4
[M+Na-2H]- 708.49493 248.6
[M]+ 687.51971 264.8
[M]- 687.52081 264.8
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.