PubChemLite - Schembl13917556 (C22H28N4O6S)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCCO1)O)C(=O)NCC3=CC=CC=C3N4CCCCS4(=O)=O)C

InChI

InChI=1S/C22H28N4O6S/c1-22(2)21-24-17(18(27)20(29)25(21)10-7-12-32-22)19(28)23-14-15-8-3-4-9-16(15)26-11-5-6-13-33(26,30)31/h3-4,8-9,27H,5-7,10-14H2,1-2H3,(H,23,28)

InChIKey

FDWANMVSXYBWDW-UHFFFAOYSA-N

Compound name

N-[[2-(1,1-dioxothiazinan-2-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]+	477.18022	211.2
[M+Na]+	499.16216	216.2
[M-H]-	475.16566	217.2
[M+NH4]+	494.20676	216.8
[M+K]+	515.13610	217.6
[M+H-H2O]+	459.17020	200.0
[M+HCOO]-	521.17114	217.0
[M+CH3COO]-	535.18679	216.9
[M+Na-2H]-	497.14761	212.3
[M]+	476.17239	209.0
[M]-	476.17349	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.18022

211.2

[M+Na]+

499.16216

216.2

[M-H]-

475.16566

217.2

[M+NH4]+

494.20676

216.8

[M+K]+

515.13610

217.6

[M+H-H2O]+

459.17020

200.0

[M+HCOO]-

521.17114

217.0

[M+CH3COO]-

535.18679

216.9

[M+Na-2H]-

497.14761

212.3

[M]+

476.17239

209.0

[M]-

476.17349

209.0

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

Schembl13917556

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe