CID 121230674

Ab-fubinaca 3-fluorobenzyl isomer

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

368.16486 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.172136 187.4
[M+Na]+ 391.154078 193.7
[M-H]- 367.157584 191.2
[M+NH4]+ 386.198683 198.7
[M+K]+ 407.128018 189.0
[M+H-H2O]+ 351.162120 177.1
[M+HCOO]- 413.163061 206.2
[M+CH3COO]- 427.178711 223.5
[M+Na-2H]- 389.139526 186.7
[M]+ 368.16431142 187.4
[M]- 368.16540858 187.4
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

patents stripe