CID 5494385

(s)-2-[(r)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Structural Information

Molecular Formula
C20H22FN3O2
SMILES
C1[C@H](N(CC2=CC=CC=C21)C(=O)C[C@@H](CC3=CC=CC=C3F)N)C(=O)N
InChI
InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1
InChIKey
OEVYDSSAPNIURZ-AEFFLSMTSA-N
Compound name
(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

355.16962 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.17690 184.9
[M+Na]+ 378.15884 188.8
[M-H]- 354.16234 187.8
[M+NH4]+ 373.20344 195.6
[M+K]+ 394.13278 183.7
[M+H-H2O]+ 338.16688 174.6
[M+HCOO]- 400.16782 200.2
[M+CH3COO]- 414.18347 220.8
[M+Na-2H]- 376.14429 183.8
[M]+ 355.16907 178.8
[M]- 355.17017 178.8
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