PubChemLite - Spiraprilat (C20H26N2O5S2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2)N[C@@H](CCC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C20H26N2O5S2/c1-13(21-15(18(24)25)8-7-14-5-3-2-4-6-14)17(23)22-12-20(28-9-10-29-20)11-16(22)19(26)27/h2-6,13,15-16,21H,7-12H2,1H3,(H,24,25)(H,26,27)/t13-,15-,16-/m0/s1

InChIKey

FMMDBLMCSDRUPA-BPUTZDHNSA-N

Compound name

(8S)-7-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]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]+	439.13561	194.7
[M+Na]+	461.11755	196.8
[M+NH4]+	456.16215	200.2
[M+K]+	477.09149	193.6
[M-H]-	437.12105	194.3
[M+Na-2H]-	459.10300	196.7
[M]+	438.12778	195.2
[M]-	438.12888	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.13561

194.7

[M+Na]+

461.11755

196.8

[M+NH4]+

456.16215

200.2

[M+K]+

477.09149

193.6

[M-H]-

437.12105

194.3

[M+Na-2H]-

459.10300

196.7

[M]+

438.12778

195.2

[M]-

438.12888

195.2

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

Spiraprilat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe