CID 58124325

Ab-fubinaca

Structural Information

Molecular Formula
C20H21FN4O2
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F
InChI
InChI=1S/C20H21FN4O2/c1-12(2)17(19(22)26)23-20(27)18-15-5-3-4-6-16(15)25(24-18)11-13-7-9-14(21)10-8-13/h3-10,12,17H,11H2,1-2H3,(H2,22,26)(H,23,27)/t17-/m0/s1
InChIKey
AKOOIMKXADOPDA-KRWDZBQOSA-N
Compound name
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

27
References

68
Patents

368.16486 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.17214 185.6
[M+Na]+ 391.15408 195.4
[M+NH4]+ 386.19868 190.3
[M+K]+ 407.12802 192.5
[M-H]- 367.15758 186.8
[M+Na-2H]- 389.13953 190.3
[M]+ 368.16431 186.9
[M]- 368.16541 186.9
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