CID 52924086

Pe(12:0/22:2(13z,16z))

Structural Information

Molecular Formula
C39H74NO8P
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-12-10-8-6-4-2/h11,13,15-16,37H,3-10,12,14,17-36,40H2,1-2H3,(H,43,44)/b13-11-,16-15-/t37-/m1/s1
InChIKey
RPFLIISVDLXAHU-KQVASOIBSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

715.5152 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.52248 273.4
[M+Na]+ 738.50442 276.9
[M-H]- 714.50792 265.3
[M+NH4]+ 733.54902 278.1
[M+K]+ 754.47836 277.6
[M+H-H2O]+ 698.51246 263.4
[M+HCOO]- 760.51340 274.5
[M+CH3COO]- 774.52905 283.1
[M+Na-2H]- 736.48987 252.9
[M]+ 715.51465 269.5
[M]- 715.51575 269.5
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.