CID 6918154

Zatosetron

Structural Information

Molecular Formula
C19H25ClN2O2
SMILES
CC1(CC2=C(O1)C(=CC(=C2)Cl)C(=O)NC3C[C@H]4CC[C@@H](C3)N4C)C
InChI
InChI=1S/C19H25ClN2O2/c1-19(2)10-11-6-12(20)7-16(17(11)24-19)18(23)21-13-8-14-4-5-15(9-13)22(14)3/h6-7,13-15H,4-5,8-10H2,1-3H3,(H,21,23)/t13?,14-,15+
InChIKey
SPKBYQZELVEOLL-GOOCMWNKSA-N
Compound name
5-chloro-2,2-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3H-1-benzofuran-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

26
References

1321
Patents

348.16046 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.16774 185.2
[M+Na]+ 371.14968 192.9
[M-H]- 347.15318 191.1
[M+NH4]+ 366.19428 204.9
[M+K]+ 387.12362 187.8
[M+H-H2O]+ 331.15772 179.6
[M+HCOO]- 393.15866 195.1
[M+CH3COO]- 407.17431 195.3
[M+Na-2H]- 369.13513 184.0
[M]+ 348.15991 186.1
[M]- 348.16101 186.1
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.