Nicomol (C34H32N4O9)

Structural Information

Molecular Formula

SMILES

C1CC(C(C(C1)(COC(=O)C2=CN=CC=C2)COC(=O)C3=CN=CC=C3)O)(COC(=O)C4=CN=CC=C4)COC(=O)C5=CN=CC=C5

InChI

InChI=1S/C34H32N4O9/c39-28(24-6-1-12-35-16-24)44-20-33(21-45-29(40)25-7-2-13-36-17-25)10-5-11-34(32(33)43,22-46-30(41)26-8-3-14-37-18-26)23-47-31(42)27-9-4-15-38-19-27/h1-4,6-9,12-19,32,43H,5,10-11,20-23H2

InChIKey

VRAHPESAMYMDQI-UHFFFAOYSA-N

Compound name

[2-hydroxy-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl 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]+	641.22418	243.3
[M+Na]+	663.20612	242.1
[M-H]-	639.20962	250.0
[M+NH4]+	658.25072	238.2
[M+K]+	679.18006	240.6
[M+H-H2O]+	623.21416	226.5
[M+HCOO]-	685.21510	250.8
[M+CH3COO]-	699.23075	256.2
[M+Na-2H]-	661.19157	244.2
[M]+	640.21635	244.3
[M]-	640.21745	244.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.22418

243.3

[M+Na]+

663.20612

242.1

[M-H]-

639.20962

250.0

[M+NH4]+

658.25072

238.2

[M+K]+

679.18006

240.6

[M+H-H2O]+

623.21416

226.5

[M+HCOO]-

685.21510

250.8

[M+CH3COO]-

699.23075

256.2

[M+Na-2H]-

661.19157

244.2

[M]+

640.21635

244.3

[M]-

640.21745

244.3

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

Nicomol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe