CID 154735174

App-butinaca

Structural Information

Molecular Formula
C21H24N4O2
SMILES
CCCCN1C2=CC=CC=C2C(=N1)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N
InChI
InChI=1S/C21H24N4O2/c1-2-3-13-25-18-12-8-7-11-16(18)19(24-25)21(27)23-17(20(22)26)14-15-9-5-4-6-10-15/h4-12,17H,2-3,13-14H2,1H3,(H2,22,26)(H,23,27)/t17-/m0/s1
InChIKey
OYARCJMQMAFMTG-KRWDZBQOSA-N
Compound name
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-butylindazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

364.1899 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.19718 188.5
[M+Na]+ 387.17912 193.7
[M-H]- 363.18262 193.0
[M+NH4]+ 382.22372 199.7
[M+K]+ 403.15306 188.6
[M+H-H2O]+ 347.18716 178.5
[M+HCOO]- 409.18810 209.1
[M+CH3COO]- 423.20375 221.6
[M+Na-2H]- 385.16457 189.8
[M]+ 364.18935 190.0
[M]- 364.19045 190.0
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