CID 1973

Abt-702

Structural Information

Molecular Formula
C22H19BrN6O
SMILES
C1COCCN1C2=NC=C(C=C2)C3=NC4=NC=NC(=C4C(=C3)C5=CC(=CC=C5)Br)N
InChI
InChI=1S/C22H19BrN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29/h1-5,10-13H,6-9H2,(H2,24,26,27,28)
InChIKey
RQCXKDWOCUJWQZ-UHFFFAOYSA-N
Compound name
5-(3-bromophenyl)-7-(6-morpholin-4-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

55
References

115
Patents

462.08038 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.087656 204.5
[M+Na]+ 485.069598 213.6
[M-H]- 461.073104 213.0
[M+NH4]+ 480.114203 208.5
[M+K]+ 501.043538 200.1
[M+H-H2O]+ 445.077640 197.7
[M+HCOO]- 507.078581 214.5
[M+CH3COO]- 521.094231 212.5
[M+Na-2H]- 483.055046 209.6
[M]+ 462.07983142 218.4
[M]- 462.08092858 218.4
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