CID 3058386

Sorbitol hexanicotinate hydrochloride

Structural Information

Molecular Formula
C42H32N6O12
SMILES
C1=CC(=CN=C1)C(=O)OC[C@H]([C@H]([C@@H]([C@H](COC(=O)C2=CN=CC=C2)OC(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6
InChI
InChI=1S/C42H32N6O12/c49-37(27-7-1-13-43-19-27)55-25-33(57-39(51)29-9-3-15-45-21-29)35(59-41(53)31-11-5-17-47-23-31)36(60-42(54)32-12-6-18-48-24-32)34(58-40(52)30-10-4-16-46-22-30)26-56-38(50)28-8-2-14-44-20-28/h1-24,33-36H,25-26H2/t33-,34+,35-,36-/m1/s1
InChIKey
IMRLNFKFNFLWQF-IYKITFJXSA-N
Compound name
[(2R,3R,4R,5S)-2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)hexyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

372
Patents

812.2078 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.21508 243.3
[M+Na]+ 835.19702 235.0
[M-H]- 811.20052 250.9
[M+NH4]+ 830.24162 223.7
[M+K]+ 851.17096 237.3
[M+H-H2O]+ 795.20506 225.6
[M+HCOO]- 857.20600 246.8
[M+CH3COO]- 871.22165 283.8
[M+Na-2H]- 833.18247 244.9
[M]+ 812.20725 246.5
[M]- 812.20835 246.5
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