CID 44554894

Imarikiren hydrochloride

Structural Information

Molecular Formula
C27H41N5O4
SMILES
CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)C3=NC4=CC=CC=C4N3CCCCOC
InChI
InChI=1S/C27H41N5O4/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30)27(34)25-29-23-8-4-5-9-24(23)31(25)10-6-7-13-35-3/h4-5,8-9,20-22,28H,6-7,10-19H2,1-3H3/t21-,22+/m1/s1
InChIKey
RHIBAIKQWJNESW-YADHBBJMSA-N
Compound name
1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

218
Patents

499.31586 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.32314 221.8
[M+Na]+ 522.30508 229.2
[M+NH4]+ 517.34968 224.7
[M+K]+ 538.27902 227.0
[M-H]- 498.30858 224.7
[M+Na-2H]- 520.29053 223.0
[M]+ 499.31531 223.1
[M]- 499.31641 223.1
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