PubChemLite - Milfasartan (C30H30N6O3S)

Structural Information

Molecular Formula

SMILES

CCCCC1=C(C(=O)N(C(=N1)C)CC2=C(C=CS2)C(=O)OC)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

InChI

InChI=1S/C30H30N6O3S/c1-4-5-10-26-25(29(37)36(19(2)31-26)18-27-24(15-16-40-27)30(38)39-3)17-20-11-13-21(14-12-20)22-8-6-7-9-23(22)28-32-34-35-33-28/h6-9,11-16H,4-5,10,17-18H2,1-3H3,(H,32,33,34,35)

InChIKey

QVFVAKQHELFATN-UHFFFAOYSA-N

Compound name

methyl 2-[[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]methyl]thiophene-3-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]+	555.21728	233.4
[M+Na]+	577.19922	249.9
[M+NH4]+	572.24382	236.9
[M+K]+	593.17316	243.7
[M-H]-	553.20272	239.3
[M+Na-2H]-	575.18467	242.8
[M]+	554.20945	237.9
[M]-	554.21055	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.21728

233.4

[M+Na]+

577.19922

249.9

[M+NH4]+

572.24382

236.9

[M+K]+

593.17316

243.7

[M-H]-

553.20272

239.3

[M+Na-2H]-

575.18467

242.8

[M]+

554.20945

237.9

[M]-

554.21055

237.9

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

Milfasartan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe