CID 134812351

Phodia-pe

Structural Information

Molecular Formula
C29H54NO11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC(/C=C/C(=O)O)O
InChI
InChI=1S/C29H54NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(34)38-23-26(24-40-42(36,37)39-22-21-30)41-29(35)18-15-16-25(31)19-20-27(32)33/h19-20,25-26,31H,2-18,21-24,30H2,1H3,(H,32,33)(H,36,37)/b20-19+/t25?,26-/m1/s1
InChIKey
GHAGXTIPRXJPAN-MDRDBUOMSA-N
Compound name
(E)-8-[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-hydroxy-8-oxooct-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

623.34344 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.35072 246.3
[M+Na]+ 646.33266 248.8
[M-H]- 622.33616 245.7
[M+NH4]+ 641.37726 251.8
[M+K]+ 662.30660 246.3
[M+H-H2O]+ 606.34070 236.4
[M+HCOO]- 668.34164 242.7
[M+CH3COO]- 682.35729 259.4
[M+Na-2H]- 644.31811 228.5
[M]+ 623.34289 241.6
[M]- 623.34399 241.6
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.