PubChemLite - Sacubitril (C24H29NO5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O

InChI

InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m1/s1

InChIKey

PYNXFZCZUAOOQC-UTKZUKDTSA-N

Compound name

4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic 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]+	412.21184	202.2
[M+Na]+	434.19378	202.8
[M-H]-	410.19728	205.8
[M+NH4]+	429.23838	210.4
[M+K]+	450.16772	200.2
[M+H-H2O]+	394.20182	192.8
[M+HCOO]-	456.20276	219.2
[M+CH3COO]-	470.21841	226.5
[M+Na-2H]-	432.17923	198.3
[M]+	411.20401	204.2
[M]-	411.20511	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.21184

202.2

[M+Na]+

434.19378

202.8

[M-H]-

410.19728

205.8

[M+NH4]+

429.23838

210.4

[M+K]+

450.16772

200.2

[M+H-H2O]+

394.20182

192.8

[M+HCOO]-

456.20276

219.2

[M+CH3COO]-

470.21841

226.5

[M+Na-2H]-

432.17923

198.3

[M]+

411.20401

204.2

[M]-

411.20511

204.2

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

Sacubitril

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe