CID 136195415

N-[3-[hydroxy-oxo-[[4-(trifluoromethyl)phenyl]methyl][?]yl]-1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-7-yl]methanesulfonamide

Structural Information

Molecular Formula
C26H25F3N4O6S2
SMILES
CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4[C@H]5CC[C@H](C5)C4N(C3=O)CC6=CC=C(C=C6)C(F)(F)F)O
InChI
InChI=1S/C26H25F3N4O6S2/c1-40(36,37)31-17-8-9-18-19(11-17)41(38,39)32-24(30-18)21-23(34)20-14-4-5-15(10-14)22(20)33(25(21)35)12-13-2-6-16(7-3-13)26(27,28)29/h2-3,6-9,11,14-15,20,22,31,34H,4-5,10,12H2,1H3,(H,30,32)/t14-,15+,20?,22?/m0/s1
InChIKey
JAQIFBJTESUWIB-SPNIRBTMSA-N
Compound name
N-[3-[(1R,8S)-6-hydroxy-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-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

0
References

0
Patents

610.11676 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.12404 233.5
[M+Na]+ 633.10598 241.4
[M-H]- 609.10948 233.4
[M+NH4]+ 628.15058 240.0
[M+K]+ 649.07992 234.9
[M+H-H2O]+ 593.11402 227.5
[M+HCOO]- 655.11496 229.0
[M+CH3COO]- 669.13061 237.1
[M+Na-2H]- 631.09143 236.2
[M]+ 610.11621 235.0
[M]- 610.11731 235.0
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.