CID 75593308

Bezuclastinib

Structural Information

Molecular Formula
C19H17N5O
SMILES
CC1=C(NN=C1C(=O)NC2=CN=C3C(=C2)C=C(N3)C4=CC=CC=C4)C
InChI
InChI=1S/C19H17N5O/c1-11-12(2)23-24-17(11)19(25)21-15-8-14-9-16(22-18(14)20-10-15)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,20,22)(H,21,25)(H,23,24)
InChIKey
NVSHVYGIYPBTEZ-UHFFFAOYSA-N
Compound name
4,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

471
Patents

331.1433 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.15058 177.4
[M+Na]+ 354.13252 187.0
[M-H]- 330.13602 182.3
[M+NH4]+ 349.17712 188.8
[M+K]+ 370.10646 179.2
[M+H-H2O]+ 314.14056 167.6
[M+HCOO]- 376.14150 196.3
[M+CH3COO]- 390.15715 187.4
[M+Na-2H]- 352.11797 179.2
[M]+ 331.14275 177.1
[M]- 331.14385 177.1
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