566200-96-2 (C35H29N3O2)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC2=C(C=C1)C=C(C=C2)C(C3=CN(C=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)O

InChI

InChI=1S/C35H29N3O2/c1-36-34(40)28-20-18-25-21-27(19-17-26(25)22-28)33(39)32-23-38(24-37-32)35(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-24,33,39H,1H3,(H,36,40)

InChIKey

OYOPLDKKDPMONE-UHFFFAOYSA-N

Compound name

6-[hydroxy-(1-tritylimidazol-4-yl)methyl]-N-methylnaphthalene-2-carboxamide

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]+	524.233226	226.6
[M+Na]+	546.215168	230.0
[M-H]-	522.218674	238.4
[M+NH4]+	541.259773	229.1
[M+K]+	562.189108	221.6
[M+H-H2O]+	506.223210	213.1
[M+HCOO]-	568.224151	242.0
[M+CH3COO]-	582.239801	232.1
[M+Na-2H]-	544.200616	228.8
[M]+	523.22540142	224.8
[M]-	523.22649858	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.233226

226.6

[M+Na]+

546.215168

230.0

[M-H]-

522.218674

238.4

[M+NH4]+

541.259773

229.1

[M+K]+

562.189108

221.6

[M+H-H2O]+

506.223210

213.1

[M+HCOO]-

568.224151

242.0

[M+CH3COO]-

582.239801

232.1

[M+Na-2H]-

544.200616

228.8

[M]+

523.22540142

224.8

[M]-

523.22649858

224.8

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

566200-96-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe