CID 130991

Minopafant

Structural Information

Molecular Formula
C46H73N4O9
SMILES
CCCCCCCCCCCCCCCCCCNC(=O)OC1CCN(CC1)C(=O)OC[C@H](COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C3=CC=CC=C3OC)OC
InChI
InChI=1S/C46H72N4O9/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-47-44(52)59-39-29-33-49(34-30-39)45(53)57-36-40(55-3)37-58-46(54)50(35-38-26-23-25-32-48(38)6-2)43(51)41-27-21-22-28-42(41)56-4/h21-23,25-28,32,39-40H,5-20,24,29-31,33-37H2,1-4H3/p+1/t40-/m1/s1
InChIKey
HGOAIWZFTWACBD-RRHRGVEJSA-O
Compound name
[(2R)-3-[(1-ethylpyridin-1-ium-2-yl)methyl-(2-methoxybenzoyl)carbamoyl]oxy-2-methoxypropyl] 4-(octadecylcarbamoyloxy)piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

35
References

211
Patents

825.5378 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.54508 274.2
[M+Na]+ 848.52702 277.2
[M+NH4]+ 843.57162 277.6
[M+K]+ 864.50096 274.8
[M-H]- 824.53052 269.9
[M+Na-2H]- 846.51247 275.4
[M]+ 825.53725 274.4
[M]- 825.53835 274.4
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

No patent data available for this compound.