CID 119026135

5-fluoro-adb-pinaca, (s)-

Structural Information

Molecular Formula
C19H27FN4O2
SMILES
CC(C)(C)[C@@H](C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CCCCCF
InChI
InChI=1S/C19H27FN4O2/c1-19(2,3)16(17(21)25)22-18(26)15-13-9-5-6-10-14(13)24(23-15)12-8-4-7-11-20/h5-6,9-10,16H,4,7-8,11-12H2,1-3H3,(H2,21,25)(H,22,26)/t16-/m1/s1
InChIKey
SOYDDJYBRCNNIT-MRXNPFEDSA-N
Compound name
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-(5-fluoropentyl)indazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

19
Patents

362.2118 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.219076 189.8
[M+Na]+ 385.201018 195.2
[M-H]- 361.204524 189.8
[M+NH4]+ 380.245623 201.9
[M+K]+ 401.174958 191.3
[M+H-H2O]+ 345.209060 180.6
[M+HCOO]- 407.210001 207.0
[M+CH3COO]- 421.225651 222.1
[M+Na-2H]- 383.186466 189.9
[M]+ 362.21125142 191.4
[M]- 362.21234858 191.4
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

No patent data available for this compound.