CID 25006684

Azd8329

Structural Information

Molecular Formula
C25H31N3O3
SMILES
CC(C)(C)C1=C(C=NN1C2=CC=C(C=C2)C(=O)O)C(=O)NC3C4CC5CC(C4)CC3C5
InChI
InChI=1S/C25H31N3O3/c1-25(2,3)22-20(13-26-28(22)19-6-4-16(5-7-19)24(30)31)23(29)27-21-17-9-14-8-15(11-17)12-18(21)10-14/h4-7,13-15,17-18,21H,8-12H2,1-3H3,(H,27,29)(H,30,31)
InChIKey
XWBXJBSVYVJAMZ-UHFFFAOYSA-N
Compound name
4-[4-(2-adamantylcarbamoyl)-5-tert-butylpyrazol-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

191
Patents

421.23654 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.24382 200.9
[M+Na]+ 444.22576 200.3
[M-H]- 420.22926 198.1
[M+NH4]+ 439.27036 213.9
[M+K]+ 460.19970 196.3
[M+H-H2O]+ 404.23380 192.7
[M+HCOO]- 466.23474 201.5
[M+CH3COO]- 480.25039 204.8
[M+Na-2H]- 442.21121 203.9
[M]+ 421.23599 201.4
[M]- 421.23709 201.4
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