PubChemLite - Neracorvir (C19H21N3O6S)

Structural Information

Molecular Formula

SMILES

CC1=CN2C(=C1)C(=O)NC3=C(S2(=O)=O)C=CC(=C3)C(=O)NCC[C@H]4COCCO4

InChI

InChI=1S/C19H21N3O6S/c1-12-8-16-19(24)21-15-9-13(2-3-17(15)29(25,26)22(16)10-12)18(23)20-5-4-14-11-27-6-7-28-14/h2-3,8-10,14H,4-7,11H2,1H3,(H,20,23)(H,21,24)/t14-/m0/s1

InChIKey

OXJNOWPZKFUKNS-AWEZNQCLSA-N

Compound name

N-[2-[(2S)-1,4-dioxan-2-yl]ethyl]-2-methyl-4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-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]+	420.12238	195.7
[M+Na]+	442.10432	201.5
[M-H]-	418.10782	202.3
[M+NH4]+	437.14892	204.9
[M+K]+	458.07826	203.1
[M+H-H2O]+	402.11236	188.1
[M+HCOO]-	464.11330	203.8
[M+CH3COO]-	478.12895	203.5
[M+Na-2H]-	440.08977	196.7
[M]+	419.11455	195.5
[M]-	419.11565	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.12238

195.7

[M+Na]+

442.10432

201.5

[M-H]-

418.10782

202.3

[M+NH4]+

437.14892

204.9

[M+K]+

458.07826

203.1

[M+H-H2O]+

402.11236

188.1

[M+HCOO]-

464.11330

203.8

[M+CH3COO]-

478.12895

203.5

[M+Na-2H]-

440.08977

196.7

[M]+

419.11455

195.5

[M]-

419.11565

195.5

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

Neracorvir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe