Niceritrol (C29H24N4O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H24N4O8/c34-25(21-5-1-9-30-13-21)38-17-29(18-39-26(35)22-6-2-10-31-14-22,19-40-27(36)23-7-3-11-32-15-23)20-41-28(37)24-8-4-12-33-16-24/h1-16H,17-20H2

InChIKey

KUEUWHJGRZKESU-UHFFFAOYSA-N

Compound name

[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] 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]+	557.166676	224.2
[M+Na]+	579.148618	224.4
[M-H]-	555.152124	229.9
[M+NH4]+	574.193223	219.7
[M+K]+	595.122558	221.8
[M+H-H2O]+	539.156660	208.9
[M+HCOO]-	601.157601	236.2
[M+CH3COO]-	615.173251	243.4
[M+Na-2H]-	577.134066	228.1
[M]+	556.15885142	228.5
[M]-	556.15994858	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.166676

224.2

[M+Na]+

579.148618

224.4

[M-H]-

555.152124

229.9

[M+NH4]+

574.193223

219.7

[M+K]+

595.122558

221.8

[M+H-H2O]+

539.156660

208.9

[M+HCOO]-

601.157601

236.2

[M+CH3COO]-

615.173251

243.4

[M+Na-2H]-

577.134066

228.1

[M]+

556.15885142

228.5

[M]-

556.15994858

228.5

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

Niceritrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe