CID 3011160

3h,5h,13h-naphth[2,3-f]oxazolo[4,3-c][1,4]thiazepine-5,13-dione, 1,13a-dihydro-1-methyl-, (1r,13as)-

Structural Information

Molecular Formula

C₁₆H₁₃NO₃S

SMILES

C[C@@H]1[C@H]2C(=O)SC3=CC4=CC=CC=C4C=C3C(=O)N2CO1

InChI

InChI=1S/C16H13NO3S/c1-9-14-16(19)21-13-7-11-5-3-2-4-10(11)6-12(13)15(18)17(14)8-20-9/h2-7,9,14H,8H2,1H3/t9-,14+/m1/s1

InChIKey

LGNWXNQKPKUKNA-OTYXRUKQSA-N

Compound name

(6R,7S)-6-methyl-5-oxa-9-thia-3-azatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),10,12,14,16-pentaene-2,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 299.0616 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

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]+	300.068876	165.5
[M+Na]+	322.050818	174.6
[M-H]-	298.054324	172.8
[M+NH4]+	317.095423	183.0
[M+K]+	338.024758	174.3
[M+H-H2O]+	282.058860	161.2
[M+HCOO]-	344.059801	177.4
[M+CH3COO]-	358.075451	177.1
[M+Na-2H]-	320.036266	167.8
[M]+	299.06105142	166.0
[M]-	299.06214858	166.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.