PubChemLite - Embusartan (C25H24FN5O3)

Structural Information

Molecular Formula

SMILES

CCCCC1=CC(=CC(=O)N1CC2=C(C=C(C=C2)C3=CC=CC=C3C4=NNN=N4)F)C(=O)OC

InChI

InChI=1S/C25H24FN5O3/c1-3-4-7-19-12-18(25(33)34-2)14-23(32)31(19)15-17-11-10-16(13-22(17)26)20-8-5-6-9-21(20)24-27-29-30-28-24/h5-6,8-14H,3-4,7,15H2,1-2H3,(H,27,28,29,30)

InChIKey

LYVGOAYMIAQLHI-UHFFFAOYSA-N

Compound name

methyl 2-butyl-1-[[2-fluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6-oxopyridine-4-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]+	462.19358	213.1
[M+Na]+	484.17552	221.7
[M-H]-	460.17902	217.6
[M+NH4]+	479.22012	215.2
[M+K]+	500.14946	212.8
[M+H-H2O]+	444.18356	198.7
[M+HCOO]-	506.18450	227.0
[M+CH3COO]-	520.20015	219.7
[M+Na-2H]-	482.16097	210.5
[M]+	461.18575	215.1
[M]-	461.18685	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.19358

213.1

[M+Na]+

484.17552

221.7

[M-H]-

460.17902

217.6

[M+NH4]+

479.22012

215.2

[M+K]+

500.14946

212.8

[M+H-H2O]+

444.18356

198.7

[M+HCOO]-

506.18450

227.0

[M+CH3COO]-

520.20015

219.7

[M+Na-2H]-

482.16097

210.5

[M]+

461.18575

215.1

[M]-

461.18685

215.1

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

Embusartan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe