2-[[7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl]amino]acetic acid (C21H24FN3O5)

Structural Information

Molecular Formula

SMILES

CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2N4CCC(CC4)O)F)C(=O)NCC(=O)O

InChI

InChI=1S/C21H24FN3O5/c1-11-2-3-13-18-14(8-16(22)19(13)24-6-4-12(26)5-7-24)20(29)15(10-25(11)18)21(30)23-9-17(27)28/h8,10-12,26H,2-7,9H2,1H3,(H,23,30)(H,27,28)

InChIKey

IHHRTQMSJQHPFE-UHFFFAOYSA-N

Compound name

2-[[7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl]amino]acetic 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]+	418.177276	197.8
[M+Na]+	440.159218	202.7
[M-H]-	416.162724	198.0
[M+NH4]+	435.203823	205.6
[M+K]+	456.133158	197.8
[M+H-H2O]+	400.167260	187.4
[M+HCOO]-	462.168201	205.3
[M+CH3COO]-	476.183851	229.0
[M+Na-2H]-	438.144666	196.4
[M]+	417.16945142	193.8
[M]-	417.17054858	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.177276

197.8

[M+Na]+

440.159218

202.7

[M-H]-

416.162724

198.0

[M+NH4]+

435.203823

205.6

[M+K]+

456.133158

197.8

[M+H-H2O]+

400.167260

187.4

[M+HCOO]-

462.168201

205.3

[M+CH3COO]-

476.183851

229.0

[M+Na-2H]-

438.144666

196.4

[M]+

417.16945142

193.8

[M]-

417.17054858

193.8

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

2-[[7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl]amino]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe