CID 119025665

Mdmb-fubinaca

Structural Information

Molecular Formula
C22H24FN3O3
SMILES
CC(C)(C)[C@@H](C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F
InChI
InChI=1S/C22H24FN3O3/c1-22(2,3)19(21(28)29-4)24-20(27)18-16-7-5-6-8-17(16)26(25-18)13-14-9-11-15(23)12-10-14/h5-12,19H,13H2,1-4H3,(H,24,27)/t19-/m1/s1
InChIKey
RFCDVEHNYDVCMU-LJQANCHMSA-N
Compound name
methyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

37
Patents

397.18018 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.18746 194.4
[M+Na]+ 420.16940 205.0
[M+NH4]+ 415.21400 198.8
[M+K]+ 436.14334 201.9
[M-H]- 396.17290 194.7
[M+Na-2H]- 418.15485 199.2
[M]+ 397.17963 195.7
[M]- 397.18073 195.7
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