CID 5330797

Cdk4 inhibitor

Structural Information

Molecular Formula
C20H10BrN3O2
SMILES
C1=CC=C2C(=C1)C3=C4C(=C5C6=C(C=C(C=C6)Br)NC5=C3N2)C(=O)NC4=O
InChI
InChI=1S/C20H10BrN3O2/c21-8-5-6-10-12(7-8)23-18-14(10)16-15(19(25)24-20(16)26)13-9-3-1-2-4-11(9)22-17(13)18/h1-7,22-23H,(H,24,25,26)
InChIKey
NMFKDDRQSNVETB-UHFFFAOYSA-N
Compound name
6-bromo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

81
Patents

402.99564 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.00292 188.5
[M+Na]+ 425.98486 205.3
[M-H]- 401.98836 195.4
[M+NH4]+ 421.02946 208.1
[M+K]+ 441.95880 191.0
[M+H-H2O]+ 385.99290 189.6
[M+HCOO]- 447.99384 203.5
[M+CH3COO]- 462.00949 201.2
[M+Na-2H]- 423.97031 191.4
[M]+ 402.99509 209.6
[M]- 402.99619 209.6
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

patents stripe