CID 125181443

Emb-fubinaca

Structural Information

Molecular Formula
C22H24FN3O3
SMILES
CCOC(=O)[C@H](C(C)C)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F
InChI
InChI=1S/C22H24FN3O3/c1-4-29-22(28)19(14(2)3)24-21(27)20-17-7-5-6-8-18(17)26(25-20)13-15-9-11-16(23)12-10-15/h5-12,14,19H,4,13H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKey
YOECWCNJGHHTMN-IBGZPJMESA-N
Compound name
ethyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

397.18018 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.18746 194.6
[M+Na]+ 420.16940 205.1
[M+NH4]+ 415.21400 199.0
[M+K]+ 436.14334 201.5
[M-H]- 396.17290 195.2
[M+Na-2H]- 418.15485 198.9
[M]+ 397.17963 195.9
[M]- 397.18073 195.9
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