CID 444612

Al5424

Structural Information

Molecular Formula
C13H14N2O6S3
SMILES
COC1=CC=C(C=C1)N2C[C@@H](C3=C(S2(=O)=O)SC(=C3)S(=O)(=O)N)O
InChI
InChI=1S/C13H14N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H2,14,17,18)/t11-/m0/s1
InChIKey
ZWTSOJQGEWPWGO-NSHDSACASA-N
Compound name
(4R)-4-hydroxy-2-(4-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

390.0014 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.00868 182.2
[M+Na]+ 412.99062 191.4
[M-H]- 388.99412 185.1
[M+NH4]+ 408.03522 196.0
[M+K]+ 428.96456 184.7
[M+H-H2O]+ 372.99866 178.2
[M+HCOO]- 434.99960 186.1
[M+CH3COO]- 449.01525 211.1
[M+Na-2H]- 410.97607 186.4
[M]+ 390.00085 185.6
[M]- 390.00195 185.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe