PubChemLite - Mgs-0039 (C15H14Cl2FNO5)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@@H]([C@]2(C(=O)O)F)[C@@]([C@@H]1OCC3=CC(=C(C=C3)Cl)Cl)(C(=O)O)N

InChI

InChI=1S/C15H14Cl2FNO5/c16-8-2-1-6(3-9(8)17)5-24-10-4-7-11(14(7,18)12(20)21)15(10,19)13(22)23/h1-3,7,10-11H,4-5,19H2,(H,20,21)(H,22,23)/t7-,10-,11+,14-,15+/m1/s1

InChIKey

LFAGGDAZZKUVKO-JAGWWQSPSA-N

Compound name

(1R,2R,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methoxy]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

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]+	378.03060	171.6
[M+Na]+	400.01254	181.8
[M+NH4]+	395.05714	180.1
[M+K]+	415.98648	177.7
[M-H]-	376.01604	177.6
[M+Na-2H]-	397.99799	178.1
[M]+	377.02277	176.2
[M]-	377.02387	176.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.03060

171.6

[M+Na]+

400.01254

181.8

[M+NH4]+

395.05714

180.1

[M+K]+

415.98648

177.7

[M-H]-

376.01604

177.6

[M+Na-2H]-

397.99799

178.1

[M]+

377.02277

176.2

[M]-

377.02387

176.2

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

Mgs-0039

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe