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
2
Annotation Hits

26
References

1349
Patents

348.16046 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.167736 185.2
[M+Na]+ 371.149678 192.9
[M-H]- 347.153184 191.1
[M+NH4]+ 366.194283 204.9
[M+K]+ 387.123618 187.8
[M+H-H2O]+ 331.157720 179.6
[M+HCOO]- 393.158661 195.1
[M+CH3COO]- 407.174311 195.3
[M+Na-2H]- 369.135126 184.0
[M]+ 348.15991142 186.1
[M]- 348.16100858 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

literature stripe

Patent stripe

patents stripe