PubChemLite - Spirapril (C22H30N2O5S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3(C[C@H]2C(=O)O)SCCS3

InChI

InChI=1S/C22H30N2O5S2/c1-3-29-21(28)17(10-9-16-7-5-4-6-8-16)23-15(2)19(25)24-14-22(30-11-12-31-22)13-18(24)20(26)27/h4-8,15,17-18,23H,3,9-14H2,1-2H3,(H,26,27)/t15-,17-,18-/m0/s1

InChIKey

HRWCVUIFMSZDJS-SZMVWBNQSA-N

Compound name

(8S)-7-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic 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]+	467.16688	210.1
[M+Na]+	489.14882	210.2
[M-H]-	465.15232	213.9
[M+NH4]+	484.19342	221.6
[M+K]+	505.12276	207.5
[M+H-H2O]+	449.15686	204.8
[M+HCOO]-	511.15780	213.5
[M+CH3COO]-	525.17345	227.5
[M+Na-2H]-	487.13427	203.4
[M]+	466.15905	211.1
[M]-	466.16015	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.16688

210.1

[M+Na]+

489.14882

210.2

[M-H]-

465.15232

213.9

[M+NH4]+

484.19342

221.6

[M+K]+

505.12276

207.5

[M+H-H2O]+

449.15686

204.8

[M+HCOO]-

511.15780

213.5

[M+CH3COO]-

525.17345

227.5

[M+Na-2H]-

487.13427

203.4

[M]+

466.15905

211.1

[M]-

466.16015

211.1

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

Spirapril

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe