CID 11494412

Tivantinib

Structural Information

Molecular Formula
C23H19N3O2
SMILES
C1CC2=C3C(=CC=C2)C(=CN3C1)[C@H]4[C@@H](C(=O)NC4=O)C5=CNC6=CC=CC=C65
InChI
InChI=1S/C23H19N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28)/t19-,20-/m0/s1
InChIKey
UCEQXRCJXIVODC-PMACEKPBSA-N
Compound name
(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

121
References

7535
Patents

369.14774 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.15502 185.2
[M+Na]+ 392.13696 195.0
[M-H]- 368.14046 192.6
[M+NH4]+ 387.18156 200.6
[M+K]+ 408.11090 186.5
[M+H-H2O]+ 352.14500 177.2
[M+HCOO]- 414.14594 200.4
[M+CH3COO]- 428.16159 195.1
[M+Na-2H]- 390.12241 183.0
[M]+ 369.14719 184.8
[M]- 369.14829 184.8
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