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

15887
Patents

279.13718 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.14446 165.4
[M+Na]+ 302.12640 174.4
[M-H]- 278.12990 169.4
[M+NH4]+ 297.17100 182.2
[M+K]+ 318.10034 168.3
[M+H-H2O]+ 262.13444 156.9
[M+HCOO]- 324.13538 182.4
[M+CH3COO]- 338.15103 176.4
[M+Na-2H]- 300.11185 166.9
[M]+ 279.13663 164.4
[M]- 279.13773 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.