PubChemLite - Sitaxsentan (C18H15ClN2O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1CC(=O)C3=C(C=CS3)S(=O)(=O)NC4=C(C(=NO4)C)Cl)OCO2

InChI

InChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3

InChIKey

PHWXUGHIIBDVKD-UHFFFAOYSA-N

Compound name

N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-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]+	455.01328	206.5
[M+Na]+	476.99522	218.8
[M-H]-	452.99872	220.7
[M+NH4]+	472.03982	218.8
[M+K]+	492.96916	217.7
[M+H-H2O]+	437.00326	205.4
[M+HCOO]-	499.00420	215.7
[M+CH3COO]-	513.01985	218.2
[M+Na-2H]-	474.98067	205.6
[M]+	454.00545	220.2
[M]-	454.00655	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.01328

206.5

[M+Na]+

476.99522

218.8

[M-H]-

452.99872

220.7

[M+NH4]+

472.03982

218.8

[M+K]+

492.96916

217.7

[M+H-H2O]+

437.00326

205.4

[M+HCOO]-

499.00420

215.7

[M+CH3COO]-

513.01985

218.2

[M+Na-2H]-

474.98067

205.6

[M]+

454.00545

220.2

[M]-

454.00655

220.2

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

Sitaxsentan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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