CID 462575

Chembl49454

Structural Information

Molecular Formula
C21H24N6O3
SMILES
CC1=C2C(=NC(=NC2=NC=C1CN(CC#C)C3=CC(=C(C(=C3)OC)OC)OC)N)N
InChI
InChI=1S/C21H24N6O3/c1-6-7-27(14-8-15(28-3)18(30-5)16(9-14)29-4)11-13-10-24-20-17(12(13)2)19(22)25-21(23)26-20/h1,8-10H,7,11H2,2-5H3,(H4,22,23,24,25,26)
InChIKey
HWTHGASACLWVQR-UHFFFAOYSA-N
Compound name
5-methyl-6-[(3,4,5-trimethoxy-N-prop-2-ynylanilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

408.19098 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.19826 200.5
[M+Na]+ 431.18020 209.7
[M-H]- 407.18370 201.5
[M+NH4]+ 426.22480 206.0
[M+K]+ 447.15414 204.4
[M+H-H2O]+ 391.18824 182.9
[M+HCOO]- 453.18918 214.2
[M+CH3COO]- 467.20483 241.3
[M+Na-2H]- 429.16565 200.2
[M]+ 408.19043 198.6
[M]- 408.19153 198.6
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.