O-demethoxypropane aliskiren (C26H45N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](CC1=CC(=C(C=C1)OC)O)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N

InChI

InChI=1S/C26H45N3O5/c1-15(2)18(10-17-8-9-23(34-7)22(31)11-17)12-20(27)21(30)13-19(16(3)4)24(32)29-14-26(5,6)25(28)33/h8-9,11,15-16,18-21,30-31H,10,12-14,27H2,1-7H3,(H2,28,33)(H,29,32)/t18-,19-,20-,21-/m0/s1

InChIKey

BCUNQZNYUMYGGS-TUFLPTIASA-N

Compound name

(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[(3-hydroxy-4-methoxyphenyl)methyl]-8-methyl-2-propan-2-ylnonanamide

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]+	480.343176	222.7
[M+Na]+	502.325118	219.6
[M-H]-	478.328624	220.6
[M+NH4]+	497.369723	208.6
[M+K]+	518.299058	220.1
[M+H-H2O]+	462.333160	215.0
[M+HCOO]-	524.334101	195.5
[M+CH3COO]-	538.349751	250.0
[M+Na-2H]-	500.310566	211.0
[M]+	479.33535142	221.6
[M]-	479.33644858	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.343176

222.7

[M+Na]+

502.325118

219.6

[M-H]-

478.328624

220.6

[M+NH4]+

497.369723

208.6

[M+K]+

518.299058

220.1

[M+H-H2O]+

462.333160

215.0

[M+HCOO]-

524.334101

195.5

[M+CH3COO]-

538.349751

250.0

[M+Na-2H]-

500.310566

211.0

[M]+

479.33535142

221.6

[M]-

479.33644858

221.6

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

O-demethoxypropane aliskiren

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe