PubChemLite - Schembl48848 (C26H27FN4O6S2)

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=CC(=CC=C6)F)O

InChI

InChI=1S/C26H27FN4O6S2/c1-38(34,35)29-18-9-10-19-20(12-18)39(36,37)30-25(28-19)22-24(32)21-15-5-7-16(8-6-15)23(21)31(26(22)33)13-14-3-2-4-17(27)11-14/h2-4,9-12,15-16,21,23,29,32H,5-8,13H2,1H3,(H,28,30)/t15?,16?,21-,23+/m1/s1

InChIKey

SLSWEFIKXQPHSJ-PXQYLUNASA-N

Compound name

N-[3-[(2S,7R)-3-[(3-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]+	575.14288	217.6
[M+Na]+	597.12482	220.4
[M-H]-	573.12832	212.9
[M+NH4]+	592.16942	222.6
[M+K]+	613.09876	215.5
[M+H-H2O]+	557.13286	208.1
[M+HCOO]-	619.13380	207.8
[M+CH3COO]-	633.14945	219.0
[M+Na-2H]-	595.11027	228.1
[M]+	574.13505	220.5
[M]-	574.13615	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.14288

217.6

[M+Na]+

597.12482

220.4

[M-H]-

573.12832

212.9

[M+NH4]+

592.16942

222.6

[M+K]+

613.09876

215.5

[M+H-H2O]+

557.13286

208.1

[M+HCOO]-

619.13380

207.8

[M+CH3COO]-

633.14945

219.0

[M+Na-2H]-

595.11027

228.1

[M]+

574.13505

220.5

[M]-

574.13615

220.5

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

Schembl48848

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe