PubChemLite - Chembl512239 (C32H31N3O2)

Structural Information

Molecular Formula

SMILES

CN1C/C(=C\C2=CC=CC=C2)/C(=O)[C@]3(C1)[C@H]([C@@H]4CCCN4[C@]35C6=CC=CC=C6NC5=O)C7=CC=CC=C7

InChI

InChI=1S/C32H31N3O2/c1-34-20-24(19-22-11-4-2-5-12-22)29(36)31(21-34)28(23-13-6-3-7-14-23)27-17-10-18-35(27)32(31)25-15-8-9-16-26(25)33-30(32)37/h2-9,11-16,19,27-28H,10,17-18,20-21H2,1H3,(H,33,37)/b24-19+/t27-,28-,31-,32-/m0/s1

InChIKey

SVUCGCRWJFEINI-JPFFEORUSA-N

Compound name

None

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]+	490.24892	224.4
[M+Na]+	512.23086	231.0
[M-H]-	488.23436	234.8
[M+NH4]+	507.27546	237.7
[M+K]+	528.20480	220.6
[M+H-H2O]+	472.23890	211.9
[M+HCOO]-	534.23984	233.5
[M+CH3COO]-	548.25549	230.3
[M+Na-2H]-	510.21631	215.8
[M]+	489.24109	216.7
[M]-	489.24219	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.24892

224.4

[M+Na]+

512.23086

231.0

[M-H]-

488.23436

234.8

[M+NH4]+

507.27546

237.7

[M+K]+

528.20480

220.6

[M+H-H2O]+

472.23890

211.9

[M+HCOO]-

534.23984

233.5

[M+CH3COO]-

548.25549

230.3

[M+Na-2H]-

510.21631

215.8

[M]+

489.24109

216.7

[M]-

489.24219

216.7

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

Chembl512239

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe