7-[(4as,7as)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-cyclopropyl-8-fluoro-6-methoxy-2-oxo-1,5-benzoxazepine-3-carboxylic acid (C21H24FN3O5)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)OC(=O)C(=CN2C5CC5)C(=O)O

InChI

InChI=1S/C21H24FN3O5/c1-29-19-17(24-8-11-3-2-6-23-15(11)10-24)14(22)7-16-18(19)25(12-4-5-12)9-13(20(26)27)21(28)30-16/h7,9,11-12,15,23H,2-6,8,10H2,1H3,(H,26,27)/t11-,15+/m0/s1

InChIKey

ADJILLYAOZKSRZ-XHDPSFHLSA-N

Compound name

7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-cyclopropyl-8-fluoro-6-methoxy-2-oxo-1,5-benzoxazepine-3-carboxylic 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	195.9
[M+Na]+	440.159218	202.7
[M-H]-	416.162724	201.3
[M+NH4]+	435.203823	198.5
[M+K]+	456.133158	200.5
[M+H-H2O]+	400.167260	186.4
[M+HCOO]-	462.168201	202.4
[M+CH3COO]-	476.183851	202.0
[M+Na-2H]-	438.144666	191.9
[M]+	417.16945142	192.5
[M]-	417.17054858	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.177276

195.9

[M+Na]+

440.159218

202.7

[M-H]-

416.162724

201.3

[M+NH4]+

435.203823

198.5

[M+K]+

456.133158

200.5

[M+H-H2O]+

400.167260

186.4

[M+HCOO]-

462.168201

202.4

[M+CH3COO]-

476.183851

202.0

[M+Na-2H]-

438.144666

191.9

[M]+

417.16945142

192.5

[M]-

417.17054858

192.5

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

7-[(4as,7as)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-cyclopropyl-8-fluoro-6-methoxy-2-oxo-1,5-benzoxazepine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe