CID 124155204

Azd4573

Structural Information

Molecular Formula
C22H28ClN5O2
SMILES
CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)NC2=NC=C(C(=C2)C3=C4CC(CN4N=C3)(C)C)Cl
InChI
InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1
InChIKey
AVIWDYSJSPOOAR-LSDHHAIUSA-N
Compound name
cis-(1S,3R)-3-acetamido-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]cyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

426
Patents

429.19315 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.20043 203.4
[M+Na]+ 452.18237 208.9
[M-H]- 428.18587 210.0
[M+NH4]+ 447.22697 215.8
[M+K]+ 468.15631 203.0
[M+H-H2O]+ 412.19041 193.9
[M+HCOO]- 474.19135 214.3
[M+CH3COO]- 488.20700 211.0
[M+Na-2H]- 450.16782 199.5
[M]+ 429.19260 202.3
[M]- 429.19370 202.3
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.