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

312
Patents

293.1528 Da
Monoisotopic Mass

2.7
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.