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
2
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 222.7
[M+Na]+ 502.32512 219.6
[M-H]- 478.32862 220.6
[M+NH4]+ 497.36972 208.6
[M+K]+ 518.29906 220.1
[M+H-H2O]+ 462.33316 215.0
[M+HCOO]- 524.33410 195.5
[M+CH3COO]- 538.34975 250.0
[M+Na-2H]- 500.31057 211.0
[M]+ 479.33535 221.6
[M]- 479.33645 221.6
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.