CID 211912

Meso-isonitolhexa-5-fluoronicotinate

Structural Information

Molecular Formula
C42H24F6N6O12
SMILES
C1=C(C=NC=C1F)C(=O)OC2C(C(C(C(C2OC(=O)C3=CC(=CN=C3)F)OC(=O)C4=CC(=CN=C4)F)OC(=O)C5=CC(=CN=C5)F)OC(=O)C6=CC(=CN=C6)F)OC(=O)C7=CC(=CN=C7)F
InChI
InChI=1S/C42H24F6N6O12/c43-25-1-19(7-49-13-25)37(55)61-31-32(62-38(56)20-2-26(44)14-50-8-20)34(64-40(58)22-4-28(46)16-52-10-22)36(66-42(60)24-6-30(48)18-54-12-24)35(65-41(59)23-5-29(47)17-53-11-23)33(31)63-39(57)21-3-27(45)15-51-9-21/h1-18,31-36H
InChIKey
AGHLKPWMHZZSCW-UHFFFAOYSA-N
Compound name
[2,3,4,5,6-pentakis[(5-fluoropyridine-3-carbonyl)oxy]cyclohexyl] 5-fluoropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

918.1356 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.142876 264.3
[M+Na]+ 941.124818 272.3
[M-H]- 917.128324 262.0
[M+NH4]+ 936.169423 266.3
[M+K]+ 957.098758 248.6
[M+H-H2O]+ 901.132860 242.1
[M+HCOO]- 963.133801 267.5
[M+CH3COO]- 977.149451 270.5
[M+Na-2H]- 939.110266 273.5
[M]+ 918.13505142 294.7
[M]- 918.13614858 294.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.