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]+ 919.14288 264.3
[M+Na]+ 941.12482 272.3
[M-H]- 917.12832 262.0
[M+NH4]+ 936.16942 266.3
[M+K]+ 957.09876 248.6
[M+H-H2O]+ 901.13286 242.1
[M+HCOO]- 963.13380 267.5
[M+CH3COO]- 977.14945 270.5
[M+Na-2H]- 939.11027 273.5
[M]+ 918.13505 294.7
[M]- 918.13615 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.