CID 71315708

Aliskiren metabolite m3

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

537.3778 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.38508 215.5
[M+Na]+ 560.36702 226.6
[M-H]- 536.37052 221.4
[M+NH4]+ 555.41162 221.1
[M+K]+ 576.34096 223.0
[M+H-H2O]+ 520.37506 229.3
[M+HCOO]- 582.37600 206.1
[M+CH3COO]- 596.39165 260.5
[M+Na-2H]- 558.35247 206.1
[M]+ 537.37725 207.5
[M]- 537.37835 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

literature stripe

Patent stripe

patents stripe