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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.06888 165.5
[M+Na]+ 322.05082 174.6
[M-H]- 298.05432 172.8
[M+NH4]+ 317.09542 183.0
[M+K]+ 338.02476 174.3
[M+H-H2O]+ 282.05886 161.2
[M+HCOO]- 344.05980 177.4
[M+CH3COO]- 358.07545 177.1
[M+Na-2H]- 320.03627 167.8
[M]+ 299.06105 166.0
[M]- 299.06215 166.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.