CID 178536

N-desmethyl zolmitriptan

Structural Information

Molecular Formula
C15H19N3O2
SMILES
CNCCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3
InChI
InChI=1S/C15H19N3O2/c1-16-5-4-11-8-17-14-3-2-10(7-13(11)14)6-12-9-20-15(19)18-12/h2-3,7-8,12,16-17H,4-6,9H2,1H3,(H,18,19)/t12-/m0/s1
InChIKey
QGGCHSMZXKNGCK-LBPRGKRZSA-N
Compound name
(4S)-4-[[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

15
Patents

273.14774 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.15502 162.3
[M+Na]+ 296.13696 169.8
[M-H]- 272.14046 165.7
[M+NH4]+ 291.18156 177.6
[M+K]+ 312.11090 165.1
[M+H-H2O]+ 256.14500 154.9
[M+HCOO]- 318.14594 181.4
[M+CH3COO]- 332.16159 173.2
[M+Na-2H]- 294.12241 164.6
[M]+ 273.14719 161.4
[M]- 273.14829 161.4
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.