CID 15954195

Chembl2260874

Structural Information

Molecular Formula
C34H36ClN7O4
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)CC6=CC=CC=C6
InChI
InChI=1S/C34H36ClN7O4/c1-44-28-16-23(17-29(45-2)31(28)46-3)15-24-19-37-34(39-32(24)36)38-30-26-18-25(35)9-10-27(26)42(33(30)43)21-41-13-11-40(12-14-41)20-22-7-5-4-6-8-22/h4-10,16-19H,11-15,20-21H2,1-3H3,(H2,36,37,39)/b38-30-
InChIKey
LFGDOHGTYALFBL-ZREQDNEKSA-N
Compound name
(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1-[(4-benzylpiperazin-1-yl)methyl]-5-chloroindol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.2517 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.25898 258.5
[M+Na]+ 664.24092 263.8
[M-H]- 640.24442 268.5
[M+NH4]+ 659.28552 255.0
[M+K]+ 680.21486 255.4
[M+H-H2O]+ 624.24896 241.4
[M+HCOO]- 686.24990 265.8
[M+CH3COO]- 700.26555 261.3
[M+Na-2H]- 662.22637 252.8
[M]+ 641.25115 261.7
[M]- 641.25225 261.7
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.