PubChemLite - Schembl13917649 (C21H23FN4O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCCO1)O)C(=O)NCC3=C(C=C(C=C3)F)N4CCC4=O)C

InChI

InChI=1S/C21H23FN4O5/c1-21(2)20-24-16(17(28)19(30)26(20)7-3-9-31-21)18(29)23-11-12-4-5-13(22)10-14(12)25-8-6-15(25)27/h4-5,10,28H,3,6-9,11H2,1-2H3,(H,23,29)

InChIKey

OGXUQOGPDULYBU-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-(2-oxoazetidin-1-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-carboxamide

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]+	431.17253	205.5
[M+Na]+	453.15447	211.2
[M-H]-	429.15797	211.2
[M+NH4]+	448.19907	205.6
[M+K]+	469.12841	214.8
[M+H-H2O]+	413.16251	189.1
[M+HCOO]-	475.16345	215.9
[M+CH3COO]-	489.17910	231.3
[M+Na-2H]-	451.13992	204.7
[M]+	430.16470	210.8
[M]-	430.16580	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.17253

205.5

[M+Na]+

453.15447

211.2

[M-H]-

429.15797

211.2

[M+NH4]+

448.19907

205.6

[M+K]+

469.12841

214.8

[M+H-H2O]+

413.16251

189.1

[M+HCOO]-

475.16345

215.9

[M+CH3COO]-

489.17910

231.3

[M+Na-2H]-

451.13992

204.7

[M]+

430.16470

210.8

[M]-

430.16580

210.8

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

Schembl13917649

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe