CID 135524692

Schembl1522808

Structural Information

Molecular Formula
C23H18N4O4S
SMILES
C[C@@H](C1=CC=CC=C1)N2C3=C(C=CC=N3)C(=C(C2=O)C4=NS(=O)(=O)C5=CC=CC=C5N4)O
InChI
InChI=1S/C23H18N4O4S/c1-14(15-8-3-2-4-9-15)27-22-16(10-7-13-24-22)20(28)19(23(27)29)21-25-17-11-5-6-12-18(17)32(30,31)26-21/h2-14,28H,1H3,(H,25,26)/t14-/m0/s1
InChIKey
JZDSEYOZWRSBIB-AWEZNQCLSA-N
Compound name
3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(1S)-1-phenylethyl]-1,8-naphthyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

446.1049 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.11218 204.4
[M+Na]+ 469.09412 215.0
[M-H]- 445.09762 208.5
[M+NH4]+ 464.13872 210.4
[M+K]+ 485.06806 206.5
[M+H-H2O]+ 429.10216 192.9
[M+HCOO]- 491.10310 211.7
[M+CH3COO]- 505.11875 211.5
[M+Na-2H]- 467.07957 209.0
[M]+ 446.10435 206.1
[M]- 446.10545 206.1
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.