CID 156859185

Casdatifan

Structural Information

Molecular Formula
C21H17F4NO3S
SMILES
CS(=O)(=O)C1=C2[C@@H]([C@@H](CC2=C(C=C1)[C@H]3C[C@@H]([C@@H](C4=CC(=CC(=C34)C#N)F)F)F)F)O
InChI
InChI=1S/C21H17F4NO3S/c1-30(28,29)17-3-2-11(13-7-16(24)21(27)19(13)17)12-6-15(23)20(25)14-5-10(22)4-9(8-26)18(12)14/h2-5,12,15-16,20-21,27H,6-7H2,1H3/t12-,15+,16-,20-,21-/m1/s1
InChIKey
KHBHHNNBNHHGPE-QCCZFBHPSA-N
Compound name
(5R,6S,8R)-3,5,6-trifluoro-8-[(1S,2R)-2-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

439.08652 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.09380 196.8
[M+Na]+ 462.07574 205.3
[M+NH4]+ 457.12034 198.1
[M+K]+ 478.04968 196.0
[M-H]- 438.07924 187.3
[M+Na-2H]- 460.06119 194.5
[M]+ 439.08597 194.8
[M]- 439.08707 194.8
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

patents stripe