PubChemLite - Chembl549496 (C23H28N8O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)CCN(C4)CCC5=NNN=N5)O

InChI

InChI=1S/C23H28N8O4S/c1-14(2)7-12-31-17-6-4-3-5-15(17)21(32)20(23(31)33)22-24-16-8-10-30(11-9-19-25-28-29-26-19)13-18(16)36(34,35)27-22/h3-6,14,32H,7-13H2,1-2H3,(H,24,27)(H,25,26,28,29)

InChIKey

YQAXHHCKSJKPCN-UHFFFAOYSA-N

Compound name

3-[1,1-dioxo-7-[2-(2H-tetrazol-5-yl)ethyl]-4,5,6,8-tetrahydropyrido[4,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-(3-methylbutyl)quinolin-2-one

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]+	513.20271	220.5
[M+Na]+	535.18465	230.4
[M-H]-	511.18815	219.3
[M+NH4]+	530.22925	220.4
[M+K]+	551.15859	220.6
[M+H-H2O]+	495.19269	210.1
[M+HCOO]-	557.19363	221.0
[M+CH3COO]-	571.20928	224.3
[M+Na-2H]-	533.17010	219.8
[M]+	512.19488	222.6
[M]-	512.19598	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.20271

220.5

[M+Na]+

535.18465

230.4

[M-H]-

511.18815

219.3

[M+NH4]+

530.22925

220.4

[M+K]+

551.15859

220.6

[M+H-H2O]+

495.19269

210.1

[M+HCOO]-

557.19363

221.0

[M+CH3COO]-

571.20928

224.3

[M+Na-2H]-

533.17010

219.8

[M]+

512.19488

222.6

[M]-

512.19598

222.6

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

Chembl549496

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe