CID 60594

Enalkiren

Structural Information

Molecular Formula
C35H56N6O6
SMILES
CC(C)C[C@@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=C(C=C3)OC)NC(=O)CC(C)(C)N)O)O
InChI
InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1
InChIKey
KQXVERRYBYGQJZ-WRPDIKACSA-N
Compound name
3-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

46
References

1541
Patents

656.42615 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.43343 248.3
[M+Na]+ 679.41537 244.3
[M+NH4]+ 674.45997 245.4
[M+K]+ 695.38931 249.0
[M-H]- 655.41887 246.5
[M+Na-2H]- 677.40082 266.0
[M]+ 656.42560 245.7
[M]- 656.42670 245.7
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