PubChemLite - Temocapril (C23H28N2O5S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CS[C@@H](CN(C2=O)CC(=O)O)C3=CC=CS3

InChI

InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1

InChIKey

FIQOFIRCTOWDOW-BJLQDIEVSA-N

Compound name

2-[(2S,6R)-6-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid

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]+	477.15123	214.2
[M+Na]+	499.13317	213.0
[M-H]-	475.13667	219.9
[M+NH4]+	494.17777	220.3
[M+K]+	515.10711	213.6
[M+H-H2O]+	459.14121	205.8
[M+HCOO]-	521.14215	219.3
[M+CH3COO]-	535.15780	230.5
[M+Na-2H]-	497.11862	206.9
[M]+	476.14340	212.3
[M]-	476.14450	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.15123

214.2

[M+Na]+

499.13317

213.0

[M-H]-

475.13667

219.9

[M+NH4]+

494.17777

220.3

[M+K]+

515.10711

213.6

[M+H-H2O]+

459.14121

205.8

[M+HCOO]-

521.14215

219.3

[M+CH3COO]-

535.15780

230.5

[M+Na-2H]-

497.11862

206.9

[M]+

476.14340

212.3

[M]-

476.14450

212.3

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

Temocapril

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe