PubChemLite - (r)-minalrestat (C19H11BrF2N2O4)

Structural Information

Molecular Formula

SMILES

C1C(=O)NC(=O)[C@]12C3=C(C=CC(=C3)F)C(=O)N(C2=O)CC4=C(C=C(C=C4)Br)F

InChI

InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m1/s1

InChIKey

BMHZAHGTGIZZCT-LJQANCHMSA-N

Compound name

(4R)-2-[(4-bromo-2-fluorophenyl)methyl]-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

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]+	448.99431	194.8
[M+Na]+	470.97625	208.6
[M-H]-	446.97975	201.5
[M+NH4]+	466.02085	209.8
[M+K]+	486.95019	194.6
[M+H-H2O]+	430.98429	191.7
[M+HCOO]-	492.98523	206.5
[M+CH3COO]-	507.00088	205.8
[M+Na-2H]-	468.96170	194.3
[M]+	447.98648	210.0
[M]-	447.98758	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.99431

194.8

[M+Na]+

470.97625

208.6

[M-H]-

446.97975

201.5

[M+NH4]+

466.02085

209.8

[M+K]+

486.95019

194.6

[M+H-H2O]+

430.98429

191.7

[M+HCOO]-

492.98523

206.5

[M+CH3COO]-

507.00088

205.8

[M+Na-2H]-

468.96170

194.3

[M]+

447.98648

210.0

[M]-

447.98758

210.0

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

(r)-minalrestat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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