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]+ 538.38508 234.7
[M+Na]+ 560.36702 243.1
[M+NH4]+ 555.41162 240.3
[M+K]+ 576.34096 238.5
[M-H]- 536.37052 238.2
[M+Na-2H]- 558.35247 240.8
[M]+ 537.37725 236.9
[M]- 537.37835 236.9
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.