CID 11338127

Acumapimod

Structural Information

Molecular Formula
C22H19N5O2
SMILES
CC1=C(C=C(C=C1)C(=O)NC2CC2)N3C(=C(C=N3)C(=O)C4=CC=CC(=C4)C#N)N
InChI
InChI=1S/C22H19N5O2/c1-13-5-6-16(22(29)26-17-7-8-17)10-19(13)27-21(24)18(12-25-27)20(28)15-4-2-3-14(9-15)11-23/h2-6,9-10,12,17H,7-8,24H2,1H3,(H,26,29)
InChIKey
VGUSQKZDZHAAEE-UHFFFAOYSA-N
Compound name
3-[5-amino-4-(3-cyanobenzoyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

745
Patents

385.15387 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.161146 192.1
[M+Na]+ 408.143088 206.0
[M-H]- 384.146594 201.2
[M+NH4]+ 403.187693 197.6
[M+K]+ 424.117028 194.8
[M+H-H2O]+ 368.151130 178.7
[M+HCOO]- 430.152071 211.4
[M+CH3COO]- 444.167721 200.8
[M+Na-2H]- 406.128536 191.5
[M]+ 385.15332142 189.8
[M]- 385.15441858 189.8
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