CID 3037216

Galdansetron

Structural Information

Molecular Formula
C18H19N3O
SMILES
CC1=C(N=CN1)C[C@H]2CCC3=C(C2=O)C4=CC=CC=C4N3C
InChI
InChI=1S/C18H19N3O/c1-11-14(20-10-19-11)9-12-7-8-16-17(18(12)22)13-5-3-4-6-15(13)21(16)2/h3-6,10,12H,7-9H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKey
ZRIRTEMBXFFOGF-GFCCVEGCSA-N
Compound name
(3R)-9-methyl-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

316
Patents

293.1528 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.160076 171.0
[M+Na]+ 316.142018 181.7
[M-H]- 292.145524 175.4
[M+NH4]+ 311.186623 187.9
[M+K]+ 332.115958 174.8
[M+H-H2O]+ 276.150060 162.7
[M+HCOO]- 338.151001 188.6
[M+CH3COO]- 352.166651 182.3
[M+Na-2H]- 314.127466 171.5
[M]+ 293.15225142 171.7
[M]- 293.15334858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.