CID 135976553

Chembl1076342

Structural Information

Molecular Formula
C26H28N4O7S2
SMILES
COC1=CC=CC(=C1)CN2[C@H]3[C@H]4CC[C@H](C4)[C@H]3C(=C(C2=O)C5=NS(=O)(=O)C6=C(N5)C=CC(=C6)NS(=O)(=O)C)O
InChI
InChI=1S/C26H28N4O7S2/c1-37-18-5-3-4-14(10-18)13-30-23-16-7-6-15(11-16)21(23)24(31)22(26(30)32)25-27-19-9-8-17(28-38(2,33)34)12-20(19)39(35,36)29-25/h3-5,8-10,12,15-16,21,23,28,31H,6-7,11,13H2,1-2H3,(H,27,29)/t15-,16+,21-,23+/m1/s1
InChIKey
WGNYQVZRHRCFBV-JMJIWTKESA-N
Compound name
N-[3-[(1S,2S,7R,8R)-6-hydroxy-3-[(3-methoxyphenyl)methyl]-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

572.13995 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.14723 225.6
[M+Na]+ 595.12917 232.7
[M-H]- 571.13267 229.3
[M+NH4]+ 590.17377 233.5
[M+K]+ 611.10311 227.6
[M+H-H2O]+ 555.13721 221.5
[M+HCOO]- 617.13815 225.6
[M+CH3COO]- 631.15380 230.7
[M+Na-2H]- 593.11462 228.5
[M]+ 572.13940 231.4
[M]- 572.14050 231.4
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

No patent data available for this compound.