CID 134812496

Phodia-pa

Structural Information

Molecular Formula
C27H49O11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCC(/C=C/C(=O)O)O
InChI
InChI=1S/C27H49O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(31)36-21-24(22-37-39(33,34)35)38-27(32)18-15-16-23(28)19-20-25(29)30/h19-20,23-24,28H,2-18,21-22H2,1H3,(H,29,30)(H2,33,34,35)/b20-19+/t23?,24-/m1/s1
InChIKey
ZSOUONDSOGQNCQ-IIDPGKIRSA-N
Compound name
(E)-8-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-4-hydroxy-8-oxooct-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.3013 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.30858 237.9
[M+Na]+ 603.29052 238.9
[M-H]- 579.29402 236.0
[M+NH4]+ 598.33512 243.2
[M+K]+ 619.26446 237.0
[M+H-H2O]+ 563.29856 228.5
[M+HCOO]- 625.29950 236.2
[M+CH3COO]- 639.31515 246.8
[M+Na-2H]- 601.27597 220.6
[M]+ 580.30075 235.1
[M]- 580.30185 235.1
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.