PubChemLite - Schembl4869677 (C24H31N5O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C4CC5CCCC5N4N(C3=O)C6CCCCC6)O

InChI

InChI=1S/C24H31N5O6S2/c1-36(32,33)26-15-10-11-17-20(13-15)37(34,35)27-23(25-17)21-22(30)19-12-14-6-5-9-18(14)29(19)28(24(21)31)16-7-3-2-4-8-16/h10-11,13-14,16,18-19,26,30H,2-9,12H2,1H3,(H,25,27)

InChIKey

SZGAZYLNUUCKNY-UHFFFAOYSA-N

Compound name

N-[3-(12-cyclohexyl-9-hydroxy-11-oxo-1,12-diazatricyclo[6.4.0.02,6]dodec-9-en-10-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]+	550.17888	219.7
[M+Na]+	572.16082	224.9
[M-H]-	548.16432	222.3
[M+NH4]+	567.20542	226.5
[M+K]+	588.13476	219.3
[M+H-H2O]+	532.16886	215.2
[M+HCOO]-	594.16980	215.5
[M+CH3COO]-	608.18545	223.5
[M+Na-2H]-	570.14627	219.6
[M]+	549.17105	218.0
[M]-	549.17215	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.17888

219.7

[M+Na]+

572.16082

224.9

[M-H]-

548.16432

222.3

[M+NH4]+

567.20542

226.5

[M+K]+

588.13476

219.3

[M+H-H2O]+

532.16886

215.2

[M+HCOO]-

594.16980

215.5

[M+CH3COO]-

608.18545

223.5

[M+Na-2H]-

570.14627

219.6

[M]+

549.17105

218.0

[M]-

549.17215

218.0

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

Schembl4869677

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe