PubChemLite - Clazosentan (C25H23N9O6S)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=CC(=NC=C3)C4=NNN=N4)OCCO)OC5=CC=CC=C5OC

InChI

InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)

InChIKey

LFWCJABOXHSRGC-UHFFFAOYSA-N

Compound name

N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)pyridin-4-yl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

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]+	578.15651	227.0
[M+Na]+	600.13845	234.6
[M-H]-	576.14195	232.3
[M+NH4]+	595.18305	219.8
[M+K]+	616.11239	226.0
[M+H-H2O]+	560.14649	214.5
[M+HCOO]-	622.14743	234.2
[M+CH3COO]-	636.16308	230.9
[M+Na-2H]-	598.12390	230.2
[M]+	577.14868	231.7
[M]-	577.14978	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.15651

227.0

[M+Na]+

600.13845

234.6

[M-H]-

576.14195

232.3

[M+NH4]+

595.18305

219.8

[M+K]+

616.11239

226.0

[M+H-H2O]+

560.14649

214.5

[M+HCOO]-

622.14743

234.2

[M+CH3COO]-

636.16308

230.9

[M+Na-2H]-

598.12390

230.2

[M]+

577.14868

231.7

[M]-

577.14978

231.7

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

Clazosentan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe