CID 134812460

Phodia-pg

Structural Information

Molecular Formula
C30H55O13P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCC(/C=C/C(=O)O)O
InChI
InChI=1S/C30H55O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-29(36)40-23-27(24-42-44(38,39)41-22-26(33)21-31)43-30(37)18-15-16-25(32)19-20-28(34)35/h19-20,25-27,31-33H,2-18,21-24H2,1H3,(H,34,35)(H,38,39)/b20-19+/t25?,26-,27+/m0/s1
InChIKey
IZAWODGMBPNPBY-DVYIRHKNSA-N
Compound name
(E)-8-[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]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

654.338 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.34528 256.4
[M+Na]+ 677.32722 255.1
[M-H]- 653.33072 255.3
[M+NH4]+ 672.37182 262.2
[M+K]+ 693.30116 254.9
[M+H-H2O]+ 637.33526 246.1
[M+HCOO]- 699.33620 249.0
[M+CH3COO]- 713.35185 257.8
[M+Na-2H]- 675.31267 236.6
[M]+ 654.33745 254.3
[M]- 654.33855 254.3
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.