CID 156188109

Quecitinib

Structural Information

Molecular Formula
C17H20N6O
SMILES
C[C@H](C1=NC2=CN=C3C(=C2N1N4CCC(CC4)CC#N)C=CN3)O
InChI
InChI=1S/C17H20N6O/c1-11(24)17-21-14-10-20-16-13(3-7-19-16)15(14)23(17)22-8-4-12(2-6-18)5-9-22/h3,7,10-12,24H,2,4-5,8-9H2,1H3,(H,19,20)/t11-/m1/s1
InChIKey
LUQHXRXPKKQUKV-LLVKDONJSA-N
Compound name
2-[1-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-4-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

324.16986 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.17714 174.0
[M+Na]+ 347.15908 184.2
[M-H]- 323.16258 171.8
[M+NH4]+ 342.20368 183.6
[M+K]+ 363.13302 175.2
[M+H-H2O]+ 307.16712 156.9
[M+HCOO]- 369.16806 183.1
[M+CH3COO]- 383.18371 180.8
[M+Na-2H]- 345.14453 173.8
[M]+ 324.16931 167.5
[M]- 324.17041 167.5
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

patents stripe