PubChemLite - Ur-7280 (C25H28N6O2)

Structural Information

Molecular Formula

SMILES

CCCN1C(=C(C(=N1)C(C)(C)C)C(=O)O)CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4

InChI

InChI=1S/C25H28N6O2/c1-5-14-31-20(21(24(32)33)22(28-31)25(2,3)4)15-16-10-12-17(13-11-16)18-8-6-7-9-19(18)23-26-29-30-27-23/h6-13H,5,14-15H2,1-4H3,(H,32,33)(H,26,27,29,30)

InChIKey

BQHRGPUDARSBJA-UHFFFAOYSA-N

Compound name

3-tert-butyl-1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic 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]+	445.23468	210.1
[M+Na]+	467.21662	218.3
[M-H]-	443.22012	214.8
[M+NH4]+	462.26122	213.3
[M+K]+	483.19056	210.2
[M+H-H2O]+	427.22466	198.4
[M+HCOO]-	489.22560	222.9
[M+CH3COO]-	503.24125	217.0
[M+Na-2H]-	465.20207	207.7
[M]+	444.22685	212.8
[M]-	444.22795	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.23468

210.1

[M+Na]+

467.21662

218.3

[M-H]-

443.22012

214.8

[M+NH4]+

462.26122

213.3

[M+K]+

483.19056

210.2

[M+H-H2O]+

427.22466

198.4

[M+HCOO]-

489.22560

222.9

[M+CH3COO]-

503.24125

217.0

[M+Na-2H]-

465.20207

207.7

[M]+

444.22685

212.8

[M]-

444.22795

212.8

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

Ur-7280

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe