CID 131442

Brl 55834

Structural Information

Molecular Formula
C18H20F5NO3
SMILES
CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C(C(F)(F)F)(F)F)N3CCCCC3=O)O)C
InChI
InChI=1S/C18H20F5NO3/c1-16(2)15(26)14(24-8-4-3-5-13(24)25)11-9-10(6-7-12(11)27-16)17(19,20)18(21,22)23/h6-7,9,14-15,26H,3-5,8H2,1-2H3/t14-,15+/m1/s1
InChIKey
ZSUFQZNGDIXQAD-CABCVRRESA-N
Compound name
1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3,4-dihydrochromen-4-yl]piperidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

36
Patents

393.13632 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.14360 191.1
[M+Na]+ 416.12554 198.8
[M-H]- 392.12904 189.6
[M+NH4]+ 411.17014 202.1
[M+K]+ 432.09948 194.8
[M+H-H2O]+ 376.13358 179.7
[M+HCOO]- 438.13452 194.9
[M+CH3COO]- 452.15017 218.7
[M+Na-2H]- 414.11099 192.1
[M]+ 393.13577 181.5
[M]- 393.13687 181.5
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