PubChemLite - Chembl1076293 (C26H26ClFN4O6S2)

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=CC(=C6)Cl)F)O

InChI

InChI=1S/C26H26ClFN4O6S2/c1-39(35,36)30-17-7-9-19-20(11-17)40(37,38)31-25(29-19)22-24(33)21-13-2-4-14(5-3-13)23(21)32(26(22)34)12-15-10-16(27)6-8-18(15)28/h6-11,13-14,21,23,30,33H,2-5,12H2,1H3,(H,29,31)/t13?,14?,21-,23+/m1/s1

InChIKey

MCHYQGIGECJBCR-OAKDCAPRSA-N

Compound name

N-[3-[(2S,7R)-3-[(5-chloro-2-fluorophenyl)methyl]-6-hydroxy-4-oxo-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]+	609.10388	221.9
[M+Na]+	631.08582	225.9
[M-H]-	607.08932	217.8
[M+NH4]+	626.13042	226.9
[M+K]+	647.05976	221.1
[M+H-H2O]+	591.09386	213.8
[M+HCOO]-	653.09480	208.2
[M+CH3COO]-	667.11045	223.4
[M+Na-2H]-	629.07127	231.9
[M]+	608.09605	227.5
[M]-	608.09715	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.10388

221.9

[M+Na]+

631.08582

225.9

[M-H]-

607.08932

217.8

[M+NH4]+

626.13042

226.9

[M+K]+

647.05976

221.1

[M+H-H2O]+

591.09386

213.8

[M+HCOO]-

653.09480

208.2

[M+CH3COO]-

667.11045

223.4

[M+Na-2H]-

629.07127

231.9

[M]+

608.09605

227.5

[M]-

608.09715

227.5

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

Chembl1076293

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe