CID 6918324

Tonabersat

Structural Information

Molecular Formula
C20H19ClFNO4
SMILES
CC(=O)C1=CC2=C(C=C1)OC([C@H]([C@H]2NC(=O)C3=CC(=C(C=C3)F)Cl)O)(C)C
InChI
InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18-/m0/s1
InChIKey
XLIIRNOPGJTBJD-ROUUACIJSA-N
Compound name
N-[(3S,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chloro-4-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

44
References

664
Patents

391.09866 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.10594 188.4
[M+Na]+ 414.08788 197.7
[M-H]- 390.09138 194.6
[M+NH4]+ 409.13248 202.0
[M+K]+ 430.06182 193.4
[M+H-H2O]+ 374.09592 181.2
[M+HCOO]- 436.09686 199.8
[M+CH3COO]- 450.11251 222.4
[M+Na-2H]- 412.07333 189.1
[M]+ 391.09811 191.0
[M]- 391.09921 191.0
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