PubChemLite - Dup-532 (C23H19F5N6O2)

Structural Information

Molecular Formula

SMILES

CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C(C(F)(F)F)(F)F

InChI

InChI=1S/C23H19F5N6O2/c1-2-5-17-29-19(22(24,25)23(26,27)28)18(21(35)36)34(17)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)20-30-32-33-31-20/h3-4,6-11H,2,5,12H2,1H3,(H,35,36)(H,30,31,32,33)

InChIKey

RQGDXPDTZWGCQI-UHFFFAOYSA-N

Compound name

5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-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]+	507.15624	212.9
[M+Na]+	529.13818	222.4
[M-H]-	505.14168	212.0
[M+NH4]+	524.18278	213.5
[M+K]+	545.11212	213.0
[M+H-H2O]+	489.14622	197.8
[M+HCOO]-	551.14716	219.5
[M+CH3COO]-	565.16281	234.9
[M+Na-2H]-	527.12363	210.3
[M]+	506.14841	209.6
[M]-	506.14951	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.15624

212.9

[M+Na]+

529.13818

222.4

[M-H]-

505.14168

212.0

[M+NH4]+

524.18278

213.5

[M+K]+

545.11212

213.0

[M+H-H2O]+

489.14622

197.8

[M+HCOO]-

551.14716

219.5

[M+CH3COO]-

565.16281

234.9

[M+Na-2H]-

527.12363

210.3

[M]+

506.14841

209.6

[M]-

506.14951

209.6

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

Dup-532

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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