CID 118752976

4-o-demtheyl aliskiren

Structural Information

Molecular Formula
C29H51N3O6
SMILES
CC(C)[C@@H](CC1=CC(=C(C=C1)O)OCCCOC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N
InChI
InChI=1S/C29H51N3O6/c1-18(2)21(13-20-9-10-24(33)26(14-20)38-12-8-11-37-7)15-23(30)25(34)16-22(19(3)4)27(35)32-17-29(5,6)28(31)36/h9-10,14,18-19,21-23,25,33-34H,8,11-13,15-17,30H2,1-7H3,(H2,31,36)(H,32,35)/t21-,22-,23-,25-/m0/s1
InChIKey
XLDBISPSZMTXRB-LCXINAFSSA-N
Compound name
(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-hydroxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.3778 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.385076 215.5
[M+Na]+ 560.367018 226.6
[M-H]- 536.370524 221.4
[M+NH4]+ 555.411623 221.1
[M+K]+ 576.340958 223.0
[M+H-H2O]+ 520.375060 229.3
[M+HCOO]- 582.376001 206.1
[M+CH3COO]- 596.391651 260.5
[M+Na-2H]- 558.352466 206.1
[M]+ 537.37725142 207.5
[M]- 537.37834858 207.5
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.