CID 15954201

Chembl2260868

Structural Information

Molecular Formula
C34H36ClN7O5
SMILES
COC1=CC=CC(=C1)N2CCN(CC2)CN3C4=C(C=C(C=C4)Cl)/C(=N/C5=NC=C(C(=N5)N)CC6=CC(=C(C(=C6)OC)OC)OC)/C3=O
InChI
InChI=1S/C34H36ClN7O5/c1-44-25-7-5-6-24(18-25)41-12-10-40(11-13-41)20-42-27-9-8-23(35)17-26(27)30(33(42)43)38-34-37-19-22(32(36)39-34)14-21-15-28(45-2)31(47-4)29(16-21)46-3/h5-9,15-19H,10-14,20H2,1-4H3,(H2,36,37,39)/b38-30-
InChIKey
ZRIRZMAODYRVCQ-ZREQDNEKSA-N
Compound name
(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.24664 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.25392 261.5
[M+Na]+ 680.23586 267.2
[M-H]- 656.23936 272.1
[M+NH4]+ 675.28046 257.5
[M+K]+ 696.20980 259.9
[M+H-H2O]+ 640.24390 244.7
[M+HCOO]- 702.24484 268.9
[M+CH3COO]- 716.26049 264.4
[M+Na-2H]- 678.22131 255.5
[M]+ 657.24609 266.5
[M]- 657.24719 266.5
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.