CID 46937103

Alpha-hydroxyfarnesylphosphonic acid

Structural Information

Molecular Formula
C15H33O4P
SMILES
C[C@@H](CCC[C@@H](C)C[C@@H](O)P(=O)(O)O)CCCC(C)C
InChI
InChI=1S/C15H33O4P/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)20(17,18)19/h12-16H,5-11H2,1-4H3,(H2,17,18,19)/t13-,14-,15+/m1/s1
InChIKey
IJNCEETVCWDDQB-KFWWJZLASA-N
Compound name
[(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

0
Patents

308.21164 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.21892 185.9
[M+Na]+ 331.20086 187.3
[M-H]- 307.20436 179.5
[M+NH4]+ 326.24546 199.1
[M+K]+ 347.17480 185.7
[M+H-H2O]+ 291.20890 178.5
[M+HCOO]- 353.20984 202.9
[M+CH3COO]- 367.22549 204.3
[M+Na-2H]- 329.18631 178.9
[M]+ 308.21109 188.4
[M]- 308.21219 188.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.