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
2
Annotation Hits

12
References

161
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 171.0
[M+Na]+ 316.14202 181.7
[M-H]- 292.14552 175.4
[M+NH4]+ 311.18662 187.9
[M+K]+ 332.11596 174.8
[M+H-H2O]+ 276.15006 162.7
[M+HCOO]- 338.15100 188.6
[M+CH3COO]- 352.16665 182.3
[M+Na-2H]- 314.12747 171.5
[M]+ 293.15225 171.7
[M]- 293.15335 171.7
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