CID 470209

4-[(e)-[1-[[[4-amino-5-(4-chlorophenyl)-6-ethyl-pyrimidin-2-yl]amino]methyl]-5-methyl-2-oxo-indolin-3-ylidene]amino]-n-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

Structural Information

Molecular Formula
C34H32ClN9O5S
SMILES
CCC1=C(C(=NC(=N1)NCN2C3=C(C=C(C=C3)C)C(=NC4=CC=C(C=C4)S(=O)(=O)NC5=C(C(=NC=N5)OC)OC)C2=O)N)C6=CC=C(C=C6)Cl
InChI
InChI=1S/C34H32ClN9O5S/c1-5-25-27(20-7-9-21(35)10-8-20)30(36)42-34(41-25)39-18-44-26-15-6-19(2)16-24(26)28(33(44)45)40-22-11-13-23(14-12-22)50(46,47)43-31-29(48-3)32(49-4)38-17-37-31/h6-17H,5,18H2,1-4H3,(H,37,38,43)(H3,36,39,41,42)
InChIKey
LVQVIUZADZXMOF-UHFFFAOYSA-N
Compound name
4-[[1-[[[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]amino]methyl]-5-methyl-2-oxoindol-3-ylidene]amino]-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

713.19354 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.20082 266.8
[M+Na]+ 736.18276 274.0
[M-H]- 712.18626 278.9
[M+NH4]+ 731.22736 261.3
[M+K]+ 752.15670 266.5
[M+H-H2O]+ 696.19080 253.3
[M+HCOO]- 758.19174 275.1
[M+CH3COO]- 772.20739 270.0
[M+Na-2H]- 734.16821 268.0
[M]+ 713.19299 275.3
[M]- 713.19409 275.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.