CID 55482

Temelastine

Structural Information

Molecular Formula
C21H24BrN5O
SMILES
CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCCCC3=NC=C(C=C3C)Br
InChI
InChI=1S/C21H24BrN5O/c1-14-9-18(22)13-25-19(14)5-3-4-8-23-21-26-12-17(20(28)27-21)10-16-7-6-15(2)24-11-16/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,23,26,27,28)
InChIKey
OGEAASSLWZDQBM-UHFFFAOYSA-N
Compound name
2-[4-(5-bromo-3-methylpyridin-2-yl)butylamino]-5-[(6-methylpyridin-3-yl)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

33
References

2931
Patents

441.11642 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.12370 196.3
[M+Na]+ 464.10564 206.5
[M-H]- 440.10914 201.8
[M+NH4]+ 459.15024 203.6
[M+K]+ 480.07958 190.7
[M+H-H2O]+ 424.11368 191.0
[M+HCOO]- 486.11462 211.6
[M+CH3COO]- 500.13027 205.7
[M+Na-2H]- 462.09109 200.7
[M]+ 441.11587 215.5
[M]- 441.11697 215.5
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