CID 15954196

Chembl2260875

Structural Information

Molecular Formula
C33H33Cl2N7O4
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=C6)Cl
InChI
InChI=1S/C33H33Cl2N7O4/c1-44-27-14-20(15-28(45-2)30(27)46-3)13-21-18-37-33(39-31(21)36)38-29-25-17-23(35)7-8-26(25)42(32(29)43)19-40-9-11-41(12-10-40)24-6-4-5-22(34)16-24/h4-8,14-18H,9-13,19H2,1-3H3,(H2,36,37,39)/b38-29-
InChIKey
WZCFKRYBZAQZAB-ZDNCSJAVSA-N
Compound name
(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.1971 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.20438 259.9
[M+Na]+ 684.18632 266.7
[M-H]- 660.18982 269.6
[M+NH4]+ 679.23092 256.7
[M+K]+ 700.16026 258.6
[M+H-H2O]+ 644.19436 243.3
[M+HCOO]- 706.19530 262.6
[M+CH3COO]- 720.21095 262.7
[M+Na-2H]- 682.17177 253.3
[M]+ 661.19655 265.0
[M]- 661.19765 265.0
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.