CID 119026173

Amb-fubinaca

Structural Information

Molecular Formula
C21H22FN3O3
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F
InChI
InChI=1S/C21H22FN3O3/c1-13(2)18(21(27)28-3)23-20(26)19-16-6-4-5-7-17(16)25(24-19)12-14-8-10-15(22)11-9-14/h4-11,13,18H,12H2,1-3H3,(H,23,26)/t18-/m0/s1
InChIKey
FRFFLYJQPCIIQB-SFHVURJKSA-N
Compound name
methyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

29
References

26
Patents

383.16452 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.17180 191.3
[M+Na]+ 406.15374 197.9
[M-H]- 382.15724 195.4
[M+NH4]+ 401.19834 202.5
[M+K]+ 422.12768 193.8
[M+H-H2O]+ 366.16178 180.9
[M+HCOO]- 428.16272 209.5
[M+CH3COO]- 442.17837 223.2
[M+Na-2H]- 404.13919 190.4
[M]+ 383.16397 194.5
[M]- 383.16507 194.5
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