CID 9831204

(s,s)-dach-pyridyl trost ligand

Structural Information

Molecular Formula
C18H20N4O2
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)C2=CC=CC=N2)NC(=O)C3=CC=CC=N3
InChI
InChI=1S/C18H20N4O2/c23-17(15-9-3-5-11-19-15)21-13-7-1-2-8-14(13)22-18(24)16-10-4-6-12-20-16/h3-6,9-14H,1-2,7-8H2,(H,21,23)(H,22,24)/t13-,14-/m0/s1
InChIKey
BVYFDUZVVBXFBQ-KBPBESRZSA-N
Compound name
N-[(1S,2S)-2-(pyridine-2-carbonylamino)cyclohexyl]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

324.15863 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.16591 175.1
[M+Na]+ 347.14785 177.2
[M-H]- 323.15135 180.7
[M+NH4]+ 342.19245 184.4
[M+K]+ 363.12179 172.8
[M+H-H2O]+ 307.15589 163.8
[M+HCOO]- 369.15683 193.3
[M+CH3COO]- 383.17248 210.5
[M+Na-2H]- 345.13330 179.0
[M]+ 324.15808 168.7
[M]- 324.15918 168.7
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