CID 118753249

Chembl3527096

Structural Information

Molecular Formula
C22H23N5O2
SMILES
CCC1=C(C(=NC(=N1)N)N)C#CC(C)C2=C(C=CC(=C2)C3=CC=[N+](C=C3)[O-])OC
InChI
InChI=1S/C22H23N5O2/c1-4-19-17(21(23)26-22(24)25-19)7-5-14(2)18-13-16(6-8-20(18)29-3)15-9-11-27(28)12-10-15/h6,8-14H,4H2,1-3H3,(H4,23,24,25,26)
InChIKey
MGCUGQVBCWHPAL-UHFFFAOYSA-N
Compound name
6-ethyl-5-[3-[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.18518 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.19246 196.5
[M+Na]+ 412.17440 211.3
[M+NH4]+ 407.21900 198.7
[M+K]+ 428.14834 202.8
[M-H]- 388.17790 194.3
[M+Na-2H]- 410.15985 200.5
[M]+ 389.18463 197.1
[M]- 389.18573 197.1
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

No patent data available for this compound.