PubChemLite - Saprisartan (C25H22BrF3N4O4S)

Structural Information

Molecular Formula

SMILES

CCC1=NC(=C(N1CC2=CC3=C(C=C2)OC(=C3Br)C4=CC=CC=C4NS(=O)(=O)C(F)(F)F)C(=O)N)C5CC5

InChI

InChI=1S/C25H22BrF3N4O4S/c1-2-19-31-21(14-8-9-14)22(24(30)34)33(19)12-13-7-10-18-16(11-13)20(26)23(37-18)15-5-3-4-6-17(15)32-38(35,36)25(27,28)29/h3-7,10-11,14,32H,2,8-9,12H2,1H3,(H2,30,34)

InChIKey

DUEWVPTZCSAMNB-UHFFFAOYSA-N

Compound name

3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-cyclopropyl-2-ethylimidazole-4-carboxamide

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]+	611.05702	220.2
[M+Na]+	633.03896	233.2
[M-H]-	609.04246	231.4
[M+NH4]+	628.08356	223.6
[M+K]+	649.01290	219.5
[M+H-H2O]+	593.04700	217.9
[M+HCOO]-	655.04794	230.6
[M+CH3COO]-	669.06359	253.6
[M+Na-2H]-	631.02441	220.2
[M]+	610.04919	243.5
[M]-	610.05029	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.05702

220.2

[M+Na]+

633.03896

233.2

[M-H]-

609.04246

231.4

[M+NH4]+

628.08356

223.6

[M+K]+

649.01290

219.5

[M+H-H2O]+

593.04700

217.9

[M+HCOO]-

655.04794

230.6

[M+CH3COO]-

669.06359

253.6

[M+Na-2H]-

631.02441

220.2

[M]+

610.04919

243.5

[M]-

610.05029

243.5

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

Saprisartan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe