CID 449547

Trifluorofurnesyl diphosphate

Structural Information

Molecular Formula
C15H25F3O7P2
SMILES
CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C(F)(F)F)/C)C
InChI
InChI=1S/C15H25F3O7P2/c1-12(2)6-4-7-13(3)8-5-9-14(15(16,17)18)10-11-24-27(22,23)25-26(19,20)21/h6,8,10H,4-5,7,9,11H2,1-3H3,(H,22,23)(H2,19,20,21)/b13-8+,14-10-
InChIKey
PXLMLAFPAPGGKK-GVCYOOEQSA-N
Compound name
[(2Z,6E)-7,11-dimethyl-3-(trifluoromethyl)dodeca-2,6,10-trienyl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

436.10275 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.11003 186.1
[M+Na]+ 459.09197 190.0
[M-H]- 435.09547 188.2
[M+NH4]+ 454.13657 191.8
[M+K]+ 475.06591 185.7
[M+H-H2O]+ 419.10001 167.8
[M+HCOO]- 481.10095 197.7
[M+CH3COO]- 495.11660 219.2
[M+Na-2H]- 457.07742 173.9
[M]+ 436.10220 181.0
[M]- 436.10330 181.0
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

patents stripe