CID 6481403

1-[(2r)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[4-(butylamino)-1-ethyl-pyrazolo[3,4-b]pyridin-5-yl]ethane-1,2-dione

Structural Information

Molecular Formula
C26H32N6O3
SMILES
CCCCNC1=C2C=NN(C2=NC=C1C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)C4=CC=CC=C4)CC
InChI
InChI=1S/C26H32N6O3/c1-4-6-12-27-22-20(15-28-24-21(22)16-29-32(24)5-2)23(33)26(35)31-14-13-30(17-18(31)3)25(34)19-10-8-7-9-11-19/h7-11,15-16,18H,4-6,12-14,17H2,1-3H3,(H,27,28)/t18-/m1/s1
InChIKey
OKNMHKBJDDJWPO-GOSISDBHSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(butylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.2536 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.26088 218.6
[M+Na]+ 499.24282 223.1
[M-H]- 475.24632 222.4
[M+NH4]+ 494.28742 221.3
[M+K]+ 515.21676 216.6
[M+H-H2O]+ 459.25086 205.6
[M+HCOO]- 521.25180 229.9
[M+CH3COO]- 535.26745 241.5
[M+Na-2H]- 497.22827 215.1
[M]+ 476.25305 219.6
[M]- 476.25415 219.6
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.