PubChemLite - Aliskiren metabolite m12 (C32H55N3O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H55N3O7/c1-20(2)24(15-23-11-12-28(41-9)29(16-23)42-14-10-13-40-8)17-26(35-22(5)36)27(37)18-25(21(3)4)30(38)34-19-32(6,7)31(33)39/h11-12,16,20-21,24-27,37H,10,13-15,17-19H2,1-9H3,(H2,33,39)(H,34,38)(H,35,36)/t24-,25-,26-,27-/m0/s1

InChIKey

VCFHYFVMIMKBHH-FWEHEUNISA-N

Compound name

(2S,4S,5S,7S)-5-acetamido-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]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]+	594.41128	230.2
[M+Na]+	616.39322	242.6
[M-H]-	592.39672	238.8
[M+NH4]+	611.43782	241.7
[M+K]+	632.36716	240.5
[M+H-H2O]+	576.40126	230.9
[M+HCOO]-	638.40220	220.5
[M+CH3COO]-	652.41785	272.7
[M+Na-2H]-	614.37867	221.1
[M]+	593.40345	225.0
[M]-	593.40455	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.41128

230.2

[M+Na]+

616.39322

242.6

[M-H]-

592.39672

238.8

[M+NH4]+

611.43782

241.7

[M+K]+

632.36716

240.5

[M+H-H2O]+

576.40126

230.9

[M+HCOO]-

638.40220

220.5

[M+CH3COO]-

652.41785

272.7

[M+Na-2H]-

614.37867

221.1

[M]+

593.40345

225.0

[M]-

593.40455

225.0

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

Aliskiren metabolite m12

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe