CID 67029278

Tedalinab

Structural Information

Molecular Formula
C19H21F2N3O
SMILES
CC(C)(C)NC(=O)C1=NN(C2=C1[C@H]3CC[C@@H]2C3)C4=C(C=C(C=C4)F)F
InChI
InChI=1S/C19H21F2N3O/c1-19(2,3)22-18(25)16-15-10-4-5-11(8-10)17(15)24(23-16)14-7-6-12(20)9-13(14)21/h6-7,9-11H,4-5,8H2,1-3H3,(H,22,25)/t10-,11+/m0/s1
InChIKey
NTPZXHMTJGOMCJ-WDEREUQCSA-N
Compound name
(1R,7S)-N-tert-butyl-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

345.16528 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.17256 180.4
[M+Na]+ 368.15450 187.9
[M+NH4]+ 363.19910 186.6
[M+K]+ 384.12844 188.0
[M-H]- 344.15800 178.8
[M+Na-2H]- 366.13995 180.5
[M]+ 345.16473 180.6
[M]- 345.16583 180.6
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