CID 135976532

Chembl1076303

Structural Information

Molecular Formula
C27H27F3N4O6S2
SMILES
CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C([C@H]4[C@H](C5CCC4CC5)N(C3=O)CC6=CC=C(C=C6)C(F)(F)F)O
InChI
InChI=1S/C27H27F3N4O6S2/c1-41(37,38)32-18-10-11-19-20(12-18)42(39,40)33-25(31-19)22-24(35)21-15-4-6-16(7-5-15)23(21)34(26(22)36)13-14-2-8-17(9-3-14)27(28,29)30/h2-3,8-12,15-16,21,23,32,35H,4-7,13H2,1H3,(H,31,33)/t15?,16?,21-,23+/m1/s1
InChIKey
SOJFKWOWWWCRTQ-PXQYLUNASA-N
Compound name
N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azatricyclo[6.2.2.02,7]dodec-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

624.1324 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.13968 231.2
[M+Na]+ 647.12162 233.6
[M-H]- 623.12512 223.7
[M+NH4]+ 642.16622 234.1
[M+K]+ 663.09556 228.6
[M+H-H2O]+ 607.12966 220.4
[M+HCOO]- 669.13060 217.6
[M+CH3COO]- 683.14625 230.8
[M+Na-2H]- 645.10707 241.9
[M]+ 624.13185 232.1
[M]- 624.13295 232.1
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.