CID 72108

Icotidine

Structural Information

Molecular Formula
C21H25N5O2
SMILES
CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCCCC3=C(C=CC=N3)OC
InChI
InChI=1S/C21H25N5O2/c1-15-8-9-16(13-24-15)12-17-14-25-21(26-20(17)27)23-10-4-3-6-18-19(28-2)7-5-11-22-18/h5,7-9,11,13-14H,3-4,6,10,12H2,1-2H3,(H2,23,25,26,27)
InChIKey
GJCSPRIRQYWXRW-UHFFFAOYSA-N
Compound name
2-[4-(3-methoxy-2-pyridinyl)butylamino]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

367
Patents

379.20084 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.208116 194.7
[M+Na]+ 402.190058 201.8
[M-H]- 378.193564 197.6
[M+NH4]+ 397.234663 199.7
[M+K]+ 418.163998 193.9
[M+H-H2O]+ 362.198100 181.8
[M+HCOO]- 424.199041 212.3
[M+CH3COO]- 438.214691 220.4
[M+Na-2H]- 400.175506 198.9
[M]+ 379.20029142 196.3
[M]- 379.20138858 196.3
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