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

0
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 175.5
[M+Na]+ 344.14032 183.3
[M-H]- 320.14382 179.6
[M+NH4]+ 339.18492 191.6
[M+K]+ 360.11426 177.9
[M+H-H2O]+ 304.14836 168.8
[M+HCOO]- 366.14930 190.5
[M+CH3COO]- 380.16495 202.8
[M+Na-2H]- 342.12577 176.4
[M]+ 321.15055 177.3
[M]- 321.15165 177.3
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.