PubChemLite - Temocaprilat (C21H24N2O5S2)

Structural Information

Molecular Formula

SMILES

C1[C@H](SC[C@@H](C(=O)N1CC(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C3=CC=CS3

InChI

InChI=1S/C21H24N2O5S2/c24-19(25)12-23-11-18(17-7-4-10-29-17)30-13-16(20(23)26)22-15(21(27)28)9-8-14-5-2-1-3-6-14/h1-7,10,15-16,18,22H,8-9,11-13H2,(H,24,25)(H,27,28)/t15-,16-,18-/m0/s1

InChIKey

KZVWEOXAPZXAFB-BQFCYCMXSA-N

Compound name

(2S)-2-[[(2S,6R)-4-(carboxymethyl)-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic 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]+	449.11995	206.0
[M+Na]+	471.10189	205.1
[M-H]-	447.10539	210.8
[M+NH4]+	466.14649	212.4
[M+K]+	487.07583	205.5
[M+H-H2O]+	431.10993	198.1
[M+HCOO]-	493.11087	210.3
[M+CH3COO]-	507.12652	223.8
[M+Na-2H]-	469.08734	199.3
[M]+	448.11212	202.0
[M]-	448.11322	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.11995

206.0

[M+Na]+

471.10189

205.1

[M-H]-

447.10539

210.8

[M+NH4]+

466.14649

212.4

[M+K]+

487.07583

205.5

[M+H-H2O]+

431.10993

198.1

[M+HCOO]-

493.11087

210.3

[M+CH3COO]-

507.12652

223.8

[M+Na-2H]-

469.08734

199.3

[M]+

448.11212

202.0

[M]-

448.11322

202.0

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

Temocaprilat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe