CID 89884852

Vodobatinib

Structural Information

Molecular Formula
C27H20ClN3O2
SMILES
CC1=C(C(=CC=C1)Cl)C(=O)NNC(=O)C2=CC(=C(C=C2)C)C#CC3=CC4=CC=CC=C4N=C3
InChI
InChI=1S/C27H20ClN3O2/c1-17-10-12-22(26(32)30-31-27(33)25-18(2)6-5-8-23(25)28)15-20(17)13-11-19-14-21-7-3-4-9-24(21)29-16-19/h3-10,12,14-16H,1-2H3,(H,30,32)(H,31,33)
InChIKey
ZQOBVMHBVWNVBG-UHFFFAOYSA-N
Compound name
2-chloro-6-methyl-N'-[4-methyl-3-(2-quinolin-3-ylethynyl)benzoyl]benzohydrazide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

193
Patents

453.1244 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.13168 219.8
[M+Na]+ 476.11362 229.9
[M-H]- 452.11712 224.7
[M+NH4]+ 471.15822 226.6
[M+K]+ 492.08756 218.0
[M+H-H2O]+ 436.12166 203.4
[M+HCOO]- 498.12260 229.7
[M+CH3COO]- 512.13825 225.4
[M+Na-2H]- 474.09907 218.7
[M]+ 453.12385 215.6
[M]- 453.12495 215.6
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