CID 463908

Chembl148938

Structural Information

Molecular Formula
C18H21N5O3S
SMILES
CC1=C2C(=NC(=NC2=NC=C1CSC3=CC(=C(C(=C3)OC)OC)OC)N)N
InChI
InChI=1S/C18H21N5O3S/c1-9-10(7-21-17-14(9)16(19)22-18(20)23-17)8-27-11-5-12(24-2)15(26-4)13(6-11)25-3/h5-7H,8H2,1-4H3,(H4,19,20,21,22,23)
InChIKey
QLMIARUXUJWQRR-UHFFFAOYSA-N
Compound name
5-methyl-6-[(3,4,5-trimethoxyphenyl)sulfanylmethyl]pyrido[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

387.1365 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.14378 192.6
[M+Na]+ 410.12572 202.9
[M-H]- 386.12922 196.3
[M+NH4]+ 405.17032 201.4
[M+K]+ 426.09966 196.8
[M+H-H2O]+ 370.13376 182.6
[M+HCOO]- 432.13470 207.4
[M+CH3COO]- 446.15035 227.1
[M+Na-2H]- 408.11117 193.8
[M]+ 387.13595 199.0
[M]- 387.13705 199.0
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.