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
2
Annotation Hits

0
References

4
Patents

397.18018 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.187456 195.9
[M+Na]+ 420.169398 202.0
[M-H]- 396.172904 199.8
[M+NH4]+ 415.214003 206.5
[M+K]+ 436.143338 197.7
[M+H-H2O]+ 380.177440 185.3
[M+HCOO]- 442.178381 213.7
[M+CH3COO]- 456.194031 226.1
[M+Na-2H]- 418.154846 194.5
[M]+ 397.17963142 199.4
[M]- 397.18072858 199.4
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