CID 123606

Almotriptan

Structural Information

Molecular Formula
C17H25N3O2S
SMILES
CN(C)CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3
InChI
InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3
InChIKey
WKEMJKQOLOHJLZ-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

297
References

10772
Patents

335.16675 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.17403 178.1
[M+Na]+ 358.15597 187.2
[M+NH4]+ 353.20057 184.9
[M+K]+ 374.12991 183.4
[M-H]- 334.15947 179.7
[M+Na-2H]- 356.14142 182.2
[M]+ 335.16620 180.1
[M]- 335.16730 180.1
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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Patent stripe

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