CID 456204

Chembl23532

Structural Information

Molecular Formula
C18H22N6O3
SMILES
CC1=C2C(=NC(=NC2=NC=C1CNC3=CC(=C(C(=C3)OC)OC)OC)N)N
InChI
InChI=1S/C18H22N6O3/c1-9-10(8-22-17-14(9)16(19)23-18(20)24-17)7-21-11-5-12(25-2)15(27-4)13(6-11)26-3/h5-6,8,21H,7H2,1-4H3,(H4,19,20,22,23,24)
InChIKey
LRANACXXEDNIGR-UHFFFAOYSA-N
Compound name
5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

30
Patents

370.17532 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.18260 191.7
[M+Na]+ 393.16454 201.2
[M-H]- 369.16804 195.8
[M+NH4]+ 388.20914 200.3
[M+K]+ 409.13848 196.5
[M+H-H2O]+ 353.17258 180.7
[M+HCOO]- 415.17352 212.5
[M+CH3COO]- 429.18917 229.2
[M+Na-2H]- 391.14999 195.5
[M]+ 370.17477 195.4
[M]- 370.17587 195.4
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