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

8
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

literature stripe

Patent stripe

patents stripe