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

No literature data available for this compound.

Patent stripe

patents stripe