CID 71750570

1-(2-(n-methylsulfamoyl)ethyl) naratriptan

Structural Information

Molecular Formula
C20H32N4O4S2
SMILES
CNS(=O)(=O)CCC1=CC2=C(C=C1)N(C=C2C3CCN(CC3)C)CCS(=O)(=O)NC
InChI
InChI=1S/C20H32N4O4S2/c1-21-29(25,26)12-8-16-4-5-20-18(14-16)19(17-6-9-23(3)10-7-17)15-24(20)11-13-30(27,28)22-2/h4-5,14-15,17,21-22H,6-13H2,1-3H3
InChIKey
IFLHJTWEUSQXKY-UHFFFAOYSA-N
Compound name
N-methyl-2-[3-(1-methylpiperidin-4-yl)-1-[2-(methylsulfamoyl)ethyl]indol-5-yl]ethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.1865 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.19378 207.0
[M+Na]+ 479.17572 212.7
[M-H]- 455.17922 210.6
[M+NH4]+ 474.22032 216.1
[M+K]+ 495.14966 206.4
[M+H-H2O]+ 439.18376 199.7
[M+HCOO]- 501.18470 214.4
[M+CH3COO]- 515.20035 232.2
[M+Na-2H]- 477.16117 209.2
[M]+ 456.18595 211.1
[M]- 456.18705 211.1
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.