CID 15954202

Chembl2260869

Structural Information

Molecular Formula
C32H33ClN8O4
SMILES
COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)/N=C\3/C4=C(C=CC(=C4)Cl)N(C3=O)CN5CCN(CC5)C6=CC=CC=N6
InChI
InChI=1S/C32H33ClN8O4/c1-43-25-15-20(16-26(44-2)29(25)45-3)14-21-18-36-32(38-30(21)34)37-28-23-17-22(33)7-8-24(23)41(31(28)42)19-39-10-12-40(13-11-39)27-6-4-5-9-35-27/h4-9,15-18H,10-14,19H2,1-3H3,(H2,34,36,38)/b37-28-
InChIKey
HWVJFKSXLQBREC-FSUXQIQLSA-N
Compound name
(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.2313 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.23858 253.7
[M+Na]+ 651.22052 259.8
[M-H]- 627.22402 262.9
[M+NH4]+ 646.26512 249.4
[M+K]+ 667.19446 251.3
[M+H-H2O]+ 611.22856 236.5
[M+HCOO]- 673.22950 260.3
[M+CH3COO]- 687.24515 256.6
[M+Na-2H]- 649.20597 249.1
[M]+ 628.23075 256.7
[M]- 628.23185 256.7
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.