PubChemLite - Inositol nicotinate (C42H30N6O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=CN=C1)C(=O)OC2C(C(C(C(C2OC(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6)OC(=O)C7=CN=CC=C7

InChI

InChI=1S/C42H30N6O12/c49-37(25-7-1-13-43-19-25)55-31-32(56-38(50)26-8-2-14-44-20-26)34(58-40(52)28-10-4-16-46-22-28)36(60-42(54)30-12-6-18-48-24-30)35(59-41(53)29-11-5-17-47-23-29)33(31)57-39(51)27-9-3-15-45-21-27/h1-24,31-36H

InChIKey

MFZCIDXOLLEMOO-UHFFFAOYSA-N

Compound name

[2,3,4,5,6-pentakis(pyridine-3-carbonyloxy)cyclohexyl] pyridine-3-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	811.19948	253.6
[M+Na]+	833.18142	248.3
[M-H]-	809.18492	264.1
[M+NH4]+	828.22602	234.3
[M+K]+	849.15536	248.7
[M+H-H2O]+	793.18946	233.5
[M+HCOO]-	855.19040	256.6
[M+CH3COO]-	869.20605	286.4
[M+Na-2H]-	831.16687	253.1
[M]+	810.19165	253.9
[M]-	810.19275	253.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

811.19948

253.6

[M+Na]+

833.18142

248.3

[M-H]-

809.18492

264.1

[M+NH4]+

828.22602

234.3

[M+K]+

849.15536

248.7

[M+H-H2O]+

793.18946

233.5

[M+HCOO]-

855.19040

256.6

[M+CH3COO]-

869.20605

286.4

[M+Na-2H]-

831.16687

253.1

[M]+

810.19165

253.9

[M]-

810.19275

253.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Inositol nicotinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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