CID 208947

Fabesetron

Structural Information

Molecular Formula
C18H19N3O
SMILES
CC1=C2CC[C@@H](C(=O)N2C3=CC=CC=C13)CC4=C(NC=N4)C
InChI
InChI=1S/C18H19N3O/c1-11-14-5-3-4-6-17(14)21-16(11)8-7-13(18(21)22)9-15-12(2)19-10-20-15/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)/t13-/m1/s1
InChIKey
AEKQMJRJRAHOAP-CYBMUJFWSA-N
Compound name
(7R)-10-methyl-7-[(5-methyl-1H-imidazol-4-yl)methyl]-8,9-dihydro-7H-pyrido[1,2-a]indol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

160
Patents

293.1528 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.16008 170.2
[M+Na]+ 316.14202 184.5
[M+NH4]+ 311.18662 178.4
[M+K]+ 332.11596 180.3
[M-H]- 292.14552 173.1
[M+Na-2H]- 314.12747 175.2
[M]+ 293.15225 173.0
[M]- 293.15335 173.0
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