PubChemLite - Schembl49246 (C26H26F2N4O6S2)

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

InChI

InChI=1S/C26H26F2N4O6S2/c1-39(35,36)30-16-7-9-19-20(11-16)40(37,38)31-25(29-19)22-24(33)21-14-3-5-15(6-4-14)23(21)32(26(22)34)12-13-2-8-17(27)18(28)10-13/h2,7-11,14-15,21,23,30,33H,3-6,12H2,1H3,(H,29,31)/t14?,15?,21-,23+/m1/s1

InChIKey

KQLJKRCXZROZOM-KBEHYWLWSA-N

Compound name

N-[3-[(2S,7R)-3-[(3,4-difluorophenyl)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]+	593.13344	222.4
[M+Na]+	615.11538	225.9
[M-H]-	591.11888	216.7
[M+NH4]+	610.15998	226.8
[M+K]+	631.08932	220.5
[M+H-H2O]+	575.12342	212.1
[M+HCOO]-	637.12436	211.5
[M+CH3COO]-	651.14001	223.4
[M+Na-2H]-	613.10083	231.7
[M]+	592.12561	224.8
[M]-	592.12671	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.13344

222.4

[M+Na]+

615.11538

225.9

[M-H]-

591.11888

216.7

[M+NH4]+

610.15998

226.8

[M+K]+

631.08932

220.5

[M+H-H2O]+

575.12342

212.1

[M+HCOO]-

637.12436

211.5

[M+CH3COO]-

651.14001

223.4

[M+Na-2H]-

613.10083

231.7

[M]+

592.12561

224.8

[M]-

592.12671

224.8

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

Schembl49246

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe