CID 169501923

Aliskiren metabolite m9 1

Structural Information

Molecular Formula
C25H43NO4
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

421.3192 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.32648 213.7
[M+Na]+ 444.30842 213.7
[M-H]- 420.31192 218.6
[M+NH4]+ 439.35302 223.5
[M+K]+ 460.28236 213.0
[M+H-H2O]+ 404.31646 205.3
[M+HCOO]- 466.31740 228.3
[M+CH3COO]- 480.33305 234.9
[M+Na-2H]- 442.29387 205.0
[M]+ 421.31865 217.8
[M]- 421.31975 217.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.