CID 71315712

N-desmethyl almotriptan

Structural Information

Molecular Formula
C16H23N3O2S
SMILES
CNCCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3
InChI
InChI=1S/C16H23N3O2S/c1-17-7-6-14-11-18-16-5-4-13(10-15(14)16)12-22(20,21)19-8-2-3-9-19/h4-5,10-11,17-18H,2-3,6-9,12H2,1H3
InChIKey
IREINZNGILEJRP-UHFFFAOYSA-N
Compound name
N-methyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

0
Patents

321.1511 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.15838 174.2
[M+Na]+ 344.14032 183.4
[M+NH4]+ 339.18492 180.9
[M+K]+ 360.11426 179.2
[M-H]- 320.14382 175.6
[M+Na-2H]- 342.12577 178.2
[M]+ 321.15055 176.1
[M]- 321.15165 176.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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No patent data available for this compound.