CID 172321976

3056515-10-4

Structural Information

Molecular Formula
C43H48ClN9O2
SMILES
CN1C(=CC2=C1C=C(C=C2)N3CCC(=O)NC3=O)C4CCN(CC4)CC5CCN(CC5)C6=CC=C(C=C6)[C@@H]7CCCN(C7)C8=C9C(=C(C=C8)Cl)C(=NN9)C#N
InChI
InChI=1S/C43H48ClN9O2/c1-49-38(23-31-6-9-34(24-39(31)49)53-22-16-40(54)46-43(53)55)30-14-18-50(19-15-30)26-28-12-20-51(21-13-28)33-7-4-29(5-8-33)32-3-2-17-52(27-32)37-11-10-35(44)41-36(25-45)47-48-42(37)41/h4-11,23-24,28,30,32H,2-3,12-22,26-27H2,1H3,(H,47,48)(H,46,54,55)/t32-/m1/s1
InChIKey
GOWJHJUMPVCHAN-JGCGQSQUSA-N
Compound name
4-chloro-7-[(3S)-3-[4-[4-[[4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-2-yl]piperidin-1-yl]methyl]piperidin-1-yl]phenyl]piperidin-1-yl]-1H-indazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

757.36194 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.36922 260.4
[M+Na]+ 780.35116 263.6
[M-H]- 756.35466 262.5
[M+NH4]+ 775.39576 248.7
[M+K]+ 796.32510 246.1
[M+H-H2O]+ 740.35920 235.3
[M+HCOO]- 802.36014 248.2
[M+CH3COO]- 816.37579 255.7
[M+Na-2H]- 778.33661 245.0
[M]+ 757.36139 245.0
[M]- 757.36249 245.0
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.