PubChemLite - Schembl49162 (C26H25F3N4O6S2)

Structural Information

Molecular Formula

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=C(C(=C(C=C6)F)F)F)O

InChI

InChI=1S/C26H25F3N4O6S2/c1-40(36,37)31-15-7-9-17-18(10-15)41(38,39)32-25(30-17)20-24(34)19-12-2-4-13(5-3-12)23(19)33(26(20)35)11-14-6-8-16(27)22(29)21(14)28/h6-10,12-13,19,23,31,34H,2-5,11H2,1H3,(H,30,32)/t12?,13?,19-,23+/m1/s1

InChIKey

AVYBPUIMOZGJII-IAMDPBMTSA-N

Compound name

N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[(2,3,4-trifluorophenyl)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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	611.12404	227.2
[M+Na]+	633.10598	231.3
[M-H]-	609.10948	220.4
[M+NH4]+	628.15058	231.0
[M+K]+	649.07992	225.6
[M+H-H2O]+	593.11402	216.2
[M+HCOO]-	655.11496	215.1
[M+CH3COO]-	669.13061	227.7
[M+Na-2H]-	631.09143	235.3
[M]+	610.11621	229.1
[M]-	610.11731	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.12404

227.2

[M+Na]+

633.10598

231.3

[M-H]-

609.10948

220.4

[M+NH4]+

628.15058

231.0

[M+K]+

649.07992

225.6

[M+H-H2O]+

593.11402

216.2

[M+HCOO]-

655.11496

215.1

[M+CH3COO]-

669.13061

227.7

[M+Na-2H]-

631.09143

235.3

[M]+

610.11621

229.1

[M]-

610.11731

229.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl49162

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe