CID 138911323

2366268-80-4

Structural Information

Molecular Formula
C44H49N13O7
SMILES
CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCN(CC4)CC5=CN(N=N5)CCOCCNC6=CC=CC7=C6C(=O)N(C7=O)C8CCC(=O)NC8=O)C9CCCC9)C(=O)C
InChI
InChI=1S/C44H49N13O7/c1-26-32-23-47-44(50-39(32)56(29-6-3-4-7-29)42(62)37(26)27(2)58)48-35-12-10-30(22-46-35)54-17-15-53(16-18-54)24-28-25-55(52-51-28)19-21-64-20-14-45-33-9-5-8-31-38(33)43(63)57(41(31)61)34-11-13-36(59)49-40(34)60/h5,8-10,12,22-23,25,29,34,45H,3-4,6-7,11,13-21,24H2,1-2H3,(H,49,59,60)(H,46,47,48,50)
InChIKey
PACRWHUPEPCFHX-UHFFFAOYSA-N
Compound name
4-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]pyridin-3-yl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

871.3878 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.39508 239.1
[M+Na]+ 894.37702 246.2
[M-H]- 870.38052 226.3
[M+NH4]+ 889.42162 238.2
[M+K]+ 910.35096 235.0
[M+H-H2O]+ 854.38506 218.4
[M+HCOO]- 916.38600 239.6
[M+CH3COO]- 930.40165 243.0
[M+Na-2H]- 892.36247 230.4
[M]+ 871.38725 256.6
[M]- 871.38835 256.6
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

patents stripe