CID 134812461

Pkodia-pg

Structural Information

Molecular Formula
C30H53O13P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCC(=O)/C=C/C(=O)O
InChI
InChI=1S/C30H53O13P/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/h19-20,26-27,31,33H,2-18,21-24H2,1H3,(H,34,35)(H,38,39)/b20-19+/t26-,27+/m0/s1
InChIKey
JSEGYAMKCPURPF-LPTRFYTHSA-N
Compound name
(E)-8-[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4,8-dioxooct-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.3224 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.32968 256.3
[M+Na]+ 675.31162 256.6
[M-H]- 651.31512 256.4
[M+NH4]+ 670.35622 264.7
[M+K]+ 691.28556 255.9
[M+H-H2O]+ 635.31966 247.3
[M+HCOO]- 697.32060 251.3
[M+CH3COO]- 711.33625 259.0
[M+Na-2H]- 673.29707 237.6
[M]+ 652.32185 255.4
[M]- 652.32295 255.4
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.