PubChemLite - Schembl14015088 (C26H24FN3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H24FN3O4/c1-34-21-12-11-18(13-19(21)27)15-7-9-17(10-8-15)24-23(16-5-3-2-4-6-16)25(31)30-22(28-24)14-20(29-30)26(32)33/h7-14,16,29H,2-6H2,1H3,(H,32,33)

InChIKey

XBEHKLJLAACONI-UHFFFAOYSA-N

Compound name

6-cyclohexyl-5-[4-(3-fluoro-4-methoxyphenyl)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]+	462.18236	211.0
[M+Na]+	484.16430	218.5
[M-H]-	460.16780	217.5
[M+NH4]+	479.20890	215.9
[M+K]+	500.13824	210.5
[M+H-H2O]+	444.17234	198.1
[M+HCOO]-	506.17328	222.8
[M+CH3COO]-	520.18893	217.7
[M+Na-2H]-	482.14975	207.9
[M]+	461.17453	208.7
[M]-	461.17563	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.18236

211.0

[M+Na]+

484.16430

218.5

[M-H]-

460.16780

217.5

[M+NH4]+

479.20890

215.9

[M+K]+

500.13824

210.5

[M+H-H2O]+

444.17234

198.1

[M+HCOO]-

506.17328

222.8

[M+CH3COO]-

520.18893

217.7

[M+Na-2H]-

482.14975

207.9

[M]+

461.17453

208.7

[M]-

461.17563

208.7

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

Schembl14015088

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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