PubChemLite - Delapril (C26H32N2O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N(CC(=O)O)C2CC3=CC=CC=C3C2

InChI

InChI=1S/C26H32N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30)/t18-,23-/m0/s1

InChIKey

WOUOLAUOZXOLJQ-MBSDFSHPSA-N

Compound name

2-[2,3-dihydro-1H-inden-2-yl-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]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]+	453.23838	211.8
[M+Na]+	475.22032	210.5
[M-H]-	451.22382	217.3
[M+NH4]+	470.26492	221.1
[M+K]+	491.19426	209.1
[M+H-H2O]+	435.22836	202.8
[M+HCOO]-	497.22930	228.5
[M+CH3COO]-	511.24495	238.7
[M+Na-2H]-	473.20577	207.1
[M]+	452.23055	213.1
[M]-	452.23165	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.23838

211.8

[M+Na]+

475.22032

210.5

[M-H]-

451.22382

217.3

[M+NH4]+

470.26492

221.1

[M+K]+

491.19426

209.1

[M+H-H2O]+

435.22836

202.8

[M+HCOO]-

497.22930

228.5

[M+CH3COO]-

511.24495

238.7

[M+Na-2H]-

473.20577

207.1

[M]+

452.23055

213.1

[M]-

452.23165

213.1

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

Delapril

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe