CID 134812498

Phoha-pa

Structural Information

Molecular Formula
C26H47O10P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC(/C=C/C=O)O
InChI
InChI=1S/C26H47O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(29)34-21-24(22-35-37(31,32)33)36-26(30)19-18-23(28)16-15-20-27/h15-16,20,23-24,28H,2-14,17-19,21-22H2,1H3,(H2,31,32,33)/b16-15+/t23?,24-/m1/s1
InChIKey
TVYCSESYZMYYMY-RRKCGBBISA-N
Compound name
[(2R)-2-[(E)-4-hydroxy-7-oxohept-5-enoyl]oxy-3-phosphonooxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.2907 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.29798 231.9
[M+Na]+ 573.27992 234.1
[M-H]- 549.28342 228.8
[M+NH4]+ 568.32452 237.3
[M+K]+ 589.25386 231.3
[M+H-H2O]+ 533.28796 223.2
[M+HCOO]- 595.28890 234.9
[M+CH3COO]- 609.30455 243.2
[M+Na-2H]- 571.26537 215.6
[M]+ 550.29015 229.5
[M]- 550.29125 229.5
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.