CID 86580491

Hydrodolasetron

Structural Information

Molecular Formula
C19H22N2O3
SMILES
C1[C@@H]2CC(C[C@H]3N2CC(C1C3)O)OC(=O)C4=CNC5=CC=CC=C54
InChI
InChI=1S/C19H22N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,18,20,22H,5-8,10H2/t11?,12-,13+,14?,18?
InChIKey
MLWGAEVSWJXOQJ-FVLPDPDASA-N
Compound name
[(3S,7R)-10-hydroxy-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

326.16306 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.170336 167.8
[M+Na]+ 349.152278 170.8
[M-H]- 325.155784 165.3
[M+NH4]+ 344.196883 184.5
[M+K]+ 365.126218 165.4
[M+H-H2O]+ 309.160320 159.3
[M+HCOO]- 371.161261 172.0
[M+CH3COO]- 385.176911 174.7
[M+Na-2H]- 347.137726 173.1
[M]+ 326.16251142 166.4
[M]- 326.16360858 166.4
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

No patent data available for this compound.