CID 15954204

Chembl2260870

Structural Information

Molecular Formula
C29H33ClN6O4
SMILES
CC1CCN(CC1)CN2C3=C(C=C(C=C3)Cl)/C(=N/C4=NC=C(C(=N4)N)CC5=CC(=C(C(=C5)OC)OC)OC)/C2=O
InChI
InChI=1S/C29H33ClN6O4/c1-17-7-9-35(10-8-17)16-36-22-6-5-20(30)14-21(22)25(28(36)37)33-29-32-15-19(27(31)34-29)11-18-12-23(38-2)26(40-4)24(13-18)39-3/h5-6,12-15,17H,7-11,16H2,1-4H3,(H2,31,32,34)/b33-25-
InChIKey
FDXFELRGDQLNHU-IVQJCJPDSA-N
Compound name
(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.22516 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.23244 242.3
[M+Na]+ 587.21438 249.3
[M-H]- 563.21788 251.4
[M+NH4]+ 582.25898 244.3
[M+K]+ 603.18832 242.1
[M+H-H2O]+ 547.22242 228.2
[M+HCOO]- 609.22336 251.9
[M+CH3COO]- 623.23901 247.4
[M+Na-2H]- 585.19983 236.6
[M]+ 564.22461 246.6
[M]- 564.22571 246.6
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.