CID 171361397

Ap-1

Structural Information

Molecular Formula
C39H40ClN9O8S
SMILES
CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCN(CC4)C(=O)CNC5=CC=CC6=C5C(=O)N(C6=O)C7CCC(=O)NC7=O)OC
InChI
InChI=1S/C39H40ClN9O8S/c1-22(2)58(55,56)31-10-5-4-8-27(31)43-35-25(40)20-42-39(46-35)44-26-12-11-23(19-30(26)57-3)47-15-17-48(18-16-47)33(51)21-41-28-9-6-7-24-34(28)38(54)49(37(24)53)29-13-14-32(50)45-36(29)52/h4-12,19-20,22,29,41H,13-18,21H2,1-3H3,(H,45,50,52)(H2,42,43,44,46)
InChIKey
MCCIEZLYIAJGSE-UHFFFAOYSA-N
Compound name
4-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10103
References

0
Patents

829.2409 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.24818 244.3
[M+Na]+ 852.23012 252.7
[M-H]- 828.23362 237.9
[M+NH4]+ 847.27472 246.0
[M+K]+ 868.20406 238.5
[M+H-H2O]+ 812.23816 224.2
[M+HCOO]- 874.23910 247.4
[M+CH3COO]- 888.25475 250.9
[M+Na-2H]- 850.21557 254.6
[M]+ 829.24035 271.0
[M]- 829.24145 271.0
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.