CID 70934541

Frax597

Structural Information

Molecular Formula
C29H28ClN7OS
SMILES
CCN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=C(C=C3)C4=CN=CS4)Cl)NC5=CC=C(C=C5)N6CCN(CC6)C
InChI
InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)
InChIKey
DHUJCQOUWQMVCG-UHFFFAOYSA-N
Compound name
6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

137
Patents

557.17645 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.18373 233.3
[M+Na]+ 580.16567 243.4
[M-H]- 556.16917 242.3
[M+NH4]+ 575.21027 233.2
[M+K]+ 596.13961 231.8
[M+H-H2O]+ 540.17371 219.0
[M+HCOO]- 602.17465 237.6
[M+CH3COO]- 616.19030 238.4
[M+Na-2H]- 578.15112 230.8
[M]+ 557.17590 236.4
[M]- 557.17700 236.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.