CID 154700009

2-oh-almotriptan

Structural Information

Molecular Formula
C17H25N3O3S
SMILES
CN(C)CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3O
InChI
InChI=1S/C17H25N3O3S/c1-19(2)9-7-14-11-18-16-6-5-13(10-15(14)16)12-24(22,23)20-8-3-4-17(20)21/h5-6,10-11,17-18,21H,3-4,7-9,12H2,1-2H3
InChIKey
UYQQYVHESFAATL-UHFFFAOYSA-N
Compound name
1-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylsulfonyl]pyrrolidin-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.16165 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.16893 183.3
[M+Na]+ 374.15087 190.6
[M-H]- 350.15437 187.7
[M+NH4]+ 369.19547 198.2
[M+K]+ 390.12481 186.3
[M+H-H2O]+ 334.15891 176.9
[M+HCOO]- 396.15985 197.0
[M+CH3COO]- 410.17550 209.9
[M+Na-2H]- 372.13632 182.4
[M]+ 351.16110 186.6
[M]- 351.16220 186.6
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

No patent data available for this compound.