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 279.0
[M+Na]+ 848.52702 293.7
[M-H]- 824.53052 282.0
[M+NH4]+ 843.57162 294.0
[M+K]+ 864.50096 284.2
[M+H-H2O]+ 808.53506 282.3
[M+HCOO]- 870.53600 292.2
[M+CH3COO]- 884.55165 298.2
[M+Na-2H]- 846.51247 266.1
[M]+ 825.53725 276.8
[M]- 825.53835 276.8
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.