Suproclone (C22H22ClN5O4S2)

Structural Information

Molecular Formula

SMILES

CCC(=O)N1CCN(CC1)C(=O)OC2C3=C(C(=O)N2C4=NC5=C(C=C4)C=CC(=N5)Cl)SCCS3

InChI

InChI=1S/C22H22ClN5O4S2/c1-2-16(29)26-7-9-27(10-8-26)22(31)32-21-18-17(33-11-12-34-18)20(30)28(21)15-6-4-13-3-5-14(23)24-19(13)25-15/h3-6,21H,2,7-12H2,1H3

InChIKey

IBAUKGNDWVSETP-UHFFFAOYSA-N

Compound name

[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-7-yl] 4-propanoylpiperazine-1-carboxylate

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]+	520.087476	212.3
[M+Na]+	542.069418	218.9
[M-H]-	518.072924	215.9
[M+NH4]+	537.114023	216.9
[M+K]+	558.043358	212.5
[M+H-H2O]+	502.077460	204.3
[M+HCOO]-	564.078401	206.2
[M+CH3COO]-	578.094051	217.2
[M+Na-2H]-	540.054866	208.0
[M]+	519.07965142	214.5
[M]-	519.08074858	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.087476

212.3

[M+Na]+

542.069418

218.9

[M-H]-

518.072924

215.9

[M+NH4]+

537.114023

216.9

[M+K]+

558.043358

212.5

[M+H-H2O]+

502.077460

204.3

[M+HCOO]-

564.078401

206.2

[M+CH3COO]-

578.094051

217.2

[M+Na-2H]-

540.054866

208.0

[M]+

519.07965142

214.5

[M]-

519.08074858

214.5

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

Suproclone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe