PubChemLite - Kt203 (C28H26N4O3)

Structural Information

Molecular Formula

SMILES

C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=C(C=C4)C5=CC(=CC=C5)C(=O)O

InChI

InChI=1S/C28H26N4O3/c33-27(34)24-10-6-9-23(18-24)21-12-14-22(15-13-21)26-19-32(30-29-26)28(35)31-16-5-4-11-25(31)17-20-7-2-1-3-8-20/h1-3,6-10,12-15,18-19,25H,4-5,11,16-17H2,(H,33,34)

InChIKey

SSSCOJOXPDDHOO-UHFFFAOYSA-N

Compound name

3-[4-[1-(2-benzylpiperidine-1-carbonyl)triazol-4-yl]phenyl]benzoic acid

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]+	467.20778	213.1
[M+Na]+	489.18972	216.2
[M-H]-	465.19322	221.3
[M+NH4]+	484.23432	214.7
[M+K]+	505.16366	208.6
[M+H-H2O]+	449.19776	198.7
[M+HCOO]-	511.19870	224.3
[M+CH3COO]-	525.21435	218.2
[M+Na-2H]-	487.17517	209.5
[M]+	466.19995	208.1
[M]-	466.20105	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.20778

213.1

[M+Na]+

489.18972

216.2

[M-H]-

465.19322

221.3

[M+NH4]+

484.23432

214.7

[M+K]+

505.16366

208.6

[M+H-H2O]+

449.19776

198.7

[M+HCOO]-

511.19870

224.3

[M+CH3COO]-

525.21435

218.2

[M+Na-2H]-

487.17517

209.5

[M]+

466.19995

208.1

[M]-

466.20105

208.1

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

Kt203

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe