PubChemLite - Schembl14015092 (C27H27N3O4)

Structural Information

Molecular Formula

SMILES

COCC1=CC=CC=C1C2=CC=C(C=C2)C3=C(C(=O)N4C(=N3)C=C(N4)C(=O)O)C5CCCCC5

InChI

InChI=1S/C27H27N3O4/c1-34-16-20-9-5-6-10-21(20)17-11-13-19(14-12-17)25-24(18-7-3-2-4-8-18)26(31)30-23(28-25)15-22(29-30)27(32)33/h5-6,9-15,18,29H,2-4,7-8,16H2,1H3,(H,32,33)

InChIKey

JAUYQCOMQXWCRL-UHFFFAOYSA-N

Compound name

6-cyclohexyl-5-[4-[2-(methoxymethyl)phenyl]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]+	458.20744	211.1
[M+Na]+	480.18938	217.1
[M-H]-	456.19288	218.3
[M+NH4]+	475.23398	215.9
[M+K]+	496.16332	209.4
[M+H-H2O]+	440.19742	198.7
[M+HCOO]-	502.19836	223.6
[M+CH3COO]-	516.21401	217.6
[M+Na-2H]-	478.17483	208.8
[M]+	457.19961	209.5
[M]-	457.20071	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.20744

211.1

[M+Na]+

480.18938

217.1

[M-H]-

456.19288

218.3

[M+NH4]+

475.23398

215.9

[M+K]+

496.16332

209.4

[M+H-H2O]+

440.19742

198.7

[M+HCOO]-

502.19836

223.6

[M+CH3COO]-

516.21401

217.6

[M+Na-2H]-

478.17483

208.8

[M]+

457.19961

209.5

[M]-

457.20071

209.5

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

Schembl14015092

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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