CID 60531

Noberastine

Structural Information

Molecular Formula
C17H21N5O
SMILES
CC1=CC=C(O1)CN2C3=C(C=CC=N3)N=C2NC4CCNCC4
InChI
InChI=1S/C17H21N5O/c1-12-4-5-14(23-12)11-22-16-15(3-2-8-19-16)21-17(22)20-13-6-9-18-10-7-13/h2-5,8,13,18H,6-7,9-11H2,1H3,(H,20,21)
InChIKey
VNIOQSAWKLOGLY-UHFFFAOYSA-N
Compound name
3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-b]pyridin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2151
Patents

311.17462 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.18190 171.3
[M+Na]+ 334.16384 178.6
[M-H]- 310.16734 176.4
[M+NH4]+ 329.20844 182.5
[M+K]+ 350.13778 173.4
[M+H-H2O]+ 294.17188 160.9
[M+HCOO]- 356.17282 188.0
[M+CH3COO]- 370.18847 181.0
[M+Na-2H]- 332.14929 173.4
[M]+ 311.17407 169.3
[M]- 311.17517 169.3
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

patents stripe