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

2
Annotation Hits: 0
References: 316
Patents: 293.1528 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe