CID 108000

Ramosetron

Structural Information

Molecular Formula
C17H17N3O
SMILES
CN1C=C(C2=CC=CC=C21)C(=O)[C@@H]3CCC4=C(C3)NC=N4
InChI
InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1
InChIKey
NTHPAPBPFQJABD-LLVKDONJSA-N
Compound name
(1-methylindol-3-yl)-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]methanone
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

213
References

16006
Patents

279.13718 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.144456 165.4
[M+Na]+ 302.126398 174.4
[M-H]- 278.129904 169.4
[M+NH4]+ 297.171003 182.2
[M+K]+ 318.100338 168.3
[M+H-H2O]+ 262.134440 156.9
[M+HCOO]- 324.135381 182.4
[M+CH3COO]- 338.151031 176.4
[M+Na-2H]- 300.111846 166.9
[M]+ 279.13663142 164.4
[M]- 279.13772858 164.4
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

patents stripe