CID 73603892

O-demethoxypropane aliskiren

Structural Information

Molecular Formula
C26H45N3O5
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.3359 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.34318 219.6
[M+Na]+ 502.32512 219.7
[M+NH4]+ 497.36972 228.1
[M+K]+ 518.29906 226.4
[M-H]- 478.32862 227.0
[M+Na-2H]- 500.31057 215.5
[M]+ 479.33535 217.6
[M]- 479.33645 217.6
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.