CID 57903459

N-hydroxymethyl sumatriptan

Structural Information

Molecular Formula
C15H23N3O3S
SMILES
CNS(=O)(=O)CC1=CC2=C(C=C1)N(C=C2CCN(C)C)CO
InChI
InChI=1S/C15H23N3O3S/c1-16-22(20,21)10-12-4-5-15-14(8-12)13(6-7-17(2)3)9-18(15)11-19/h4-5,8-9,16,19H,6-7,10-11H2,1-3H3
InChIKey
LLFXXOGYYGFSFW-UHFFFAOYSA-N
Compound name
1-[3-[2-(dimethylamino)ethyl]-1-(hydroxymethyl)indol-5-yl]-N-methylmethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

325.14603 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.15331 175.8
[M+Na]+ 348.13525 184.9
[M+NH4]+ 343.17985 181.8
[M+K]+ 364.10919 180.0
[M-H]- 324.13875 176.5
[M+Na-2H]- 346.12070 179.1
[M]+ 325.14548 177.5
[M]- 325.14658 177.5
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

patents stripe