PubChemLite - Chembl567526 (C26H25N3O5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC=C1)OC2=CC=C(C=C2)C3=C(C(=O)N4C(=N3)C=C(N4)C(=O)O)C5CCCCC5

InChI

InChI=1S/C26H25N3O5/c1-33-19-8-5-9-20(14-19)34-18-12-10-17(11-13-18)24-23(16-6-3-2-4-7-16)25(30)29-22(27-24)15-21(28-29)26(31)32/h5,8-16,28H,2-4,6-7H2,1H3,(H,31,32)

InChIKey

SIVMUYZZZDZSSP-UHFFFAOYSA-N

Compound name

6-cyclohexyl-5-[4-(3-methoxyphenoxy)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-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]+	460.18668	208.9
[M+Na]+	482.16862	215.1
[M-H]-	458.17212	216.4
[M+NH4]+	477.21322	213.5
[M+K]+	498.14256	208.4
[M+H-H2O]+	442.17666	196.6
[M+HCOO]-	504.17760	221.9
[M+CH3COO]-	518.19325	215.7
[M+Na-2H]-	480.15407	207.4
[M]+	459.17885	208.4
[M]-	459.17995	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.18668

208.9

[M+Na]+

482.16862

215.1

[M-H]-

458.17212

216.4

[M+NH4]+

477.21322

213.5

[M+K]+

498.14256

208.4

[M+H-H2O]+

442.17666

196.6

[M+HCOO]-

504.17760

221.9

[M+CH3COO]-

518.19325

215.7

[M+Na-2H]-

480.15407

207.4

[M]+

459.17885

208.4

[M]-

459.17995

208.4

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

Chembl567526

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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