CID 25241756

Zolmitriptan n-oxide

Structural Information

Molecular Formula
C16H21N3O3
SMILES
C[N+](C)(CCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3)[O-]
InChI
InChI=1S/C16H21N3O3/c1-19(2,21)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-22-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1
InChIKey
GZYCQRZFJIZOKU-ZDUSSCGKSA-N
Compound name
N,N-dimethyl-2-[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indol-3-yl]ethanamine oxide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

303.1583 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.16558 169.2
[M+Na]+ 326.14752 175.4
[M-H]- 302.15102 172.7
[M+NH4]+ 321.19212 183.0
[M+K]+ 342.12146 166.8
[M+H-H2O]+ 286.15556 166.9
[M+HCOO]- 348.15650 186.7
[M+CH3COO]- 362.17215 192.9
[M+Na-2H]- 324.13297 175.2
[M]+ 303.15775 166.6
[M]- 303.15885 166.6
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