PubChemLite - Abbv-cls-484 (C17H24FN3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN[C@@H]1CCC2=CC(=C(C(=C2C1)F)N3CC(=O)NS3(=O)=O)O

InChI

InChI=1S/C17H24FN3O4S/c1-10(2)5-6-19-12-4-3-11-7-14(22)17(16(18)13(11)8-12)21-9-15(23)20-26(21,24)25/h7,10,12,19,22H,3-6,8-9H2,1-2H3,(H,20,23)/t12-/m1/s1

InChIKey

DVFCRTGTEXUFIN-GFCCVEGCSA-N

Compound name

5-[(7R)-1-fluoro-3-hydroxy-7-(3-methylbutylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	386.15444	187.9
[M+Na]+	408.13638	194.8
[M+NH4]+	403.18098	193.3
[M+K]+	424.11032	189.0
[M-H]-	384.13988	186.6
[M+Na-2H]-	406.12183	189.1
[M]+	385.14661	188.5
[M]-	385.14771	188.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.15444

187.9

[M+Na]+

408.13638

194.8

[M+NH4]+

403.18098

193.3

[M+K]+

424.11032

189.0

[M-H]-

384.13988

186.6

[M+Na-2H]-

406.12183

189.1

[M]+

385.14661

188.5

[M]-

385.14771

188.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Abbv-cls-484

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe