CID 9873303

Aliskiren metabolite m12

Structural Information

Molecular Formula
C32H55N3O7
SMILES
CC(C)[C@@H](CC1=CC(=C(C=C1)OC)OCCCOC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)NC(=O)C
InChI
InChI=1S/C32H55N3O7/c1-20(2)24(15-23-11-12-28(41-9)29(16-23)42-14-10-13-40-8)17-26(35-22(5)36)27(37)18-25(21(3)4)30(38)34-19-32(6,7)31(33)39/h11-12,16,20-21,24-27,37H,10,13-15,17-19H2,1-9H3,(H2,33,39)(H,34,38)(H,35,36)/t24-,25-,26-,27-/m0/s1
InChIKey
VCFHYFVMIMKBHH-FWEHEUNISA-N
Compound name
(2S,4S,5S,7S)-5-acetamido-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

593.404 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.41128 230.2
[M+Na]+ 616.39322 242.6
[M-H]- 592.39672 238.8
[M+NH4]+ 611.43782 241.7
[M+K]+ 632.36716 240.5
[M+H-H2O]+ 576.40126 230.9
[M+HCOO]- 638.40220 220.5
[M+CH3COO]- 652.41785 272.7
[M+Na-2H]- 614.37867 221.1
[M]+ 593.40345 225.0
[M]- 593.40455 225.0
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