Aliskiren metabolite m9 1 (C25H43NO4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H]1C[C@H](OC1)[C@H](C[C@H](CC2=CC(=C(C=C2)OC)OCCCOC)C(C)C)N

InChI

InChI=1S/C25H43NO4/c1-17(2)20(14-22(26)24-15-21(16-30-24)18(3)4)12-19-8-9-23(28-6)25(13-19)29-11-7-10-27-5/h8-9,13,17-18,20-22,24H,7,10-12,14-16,26H2,1-6H3/t20-,21+,22-,24-/m0/s1

InChIKey

IZQYKHJVZOKDCZ-KHUIQGCPSA-N

Compound name

(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-4-propan-2-yloxolan-2-yl]pentan-1-amine

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]+	422.326476	213.7
[M+Na]+	444.308418	213.7
[M-H]-	420.311924	218.6
[M+NH4]+	439.353023	223.5
[M+K]+	460.282358	213.0
[M+H-H2O]+	404.316460	205.3
[M+HCOO]-	466.317401	228.3
[M+CH3COO]-	480.333051	234.9
[M+Na-2H]-	442.293866	205.0
[M]+	421.31865142	217.8
[M]-	421.31974858	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.326476

213.7

[M+Na]+

444.308418

213.7

[M-H]-

420.311924

218.6

[M+NH4]+

439.353023

223.5

[M+K]+

460.282358

213.0

[M+H-H2O]+

404.316460

205.3

[M+HCOO]-

466.317401

228.3

[M+CH3COO]-

480.333051

234.9

[M+Na-2H]-

442.293866

205.0

[M]+

421.31865142

217.8

[M]-

421.31974858

217.8

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

Aliskiren metabolite m9 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe