PubChemLite - Schembl14015095 (C26H23N3O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C(=O)O)C4=CC=C(C=C4)C5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C26H23N3O5/c30-25-23(16-4-2-1-3-5-16)24(27-22-13-19(26(31)32)28-29(22)25)17-8-6-15(7-9-17)18-10-11-20-21(12-18)34-14-33-20/h6-13,16,28H,1-5,14H2,(H,31,32)

InChIKey

DGXKADJUPCPNGH-UHFFFAOYSA-N

Compound name

5-[4-(1,3-benzodioxol-5-yl)phenyl]-6-cyclohexyl-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]+	458.17104	204.9
[M+Na]+	480.15298	211.8
[M-H]-	456.15648	215.1
[M+NH4]+	475.19758	209.8
[M+K]+	496.12692	207.2
[M+H-H2O]+	440.16102	194.9
[M+HCOO]-	502.16196	215.4
[M+CH3COO]-	516.17761	212.4
[M+Na-2H]-	478.13843	202.1
[M]+	457.16321	204.2
[M]-	457.16431	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.17104

204.9

[M+Na]+

480.15298

211.8

[M-H]-

456.15648

215.1

[M+NH4]+

475.19758

209.8

[M+K]+

496.12692

207.2

[M+H-H2O]+

440.16102

194.9

[M+HCOO]-

502.16196

215.4

[M+CH3COO]-

516.17761

212.4

[M+Na-2H]-

478.13843

202.1

[M]+

457.16321

204.2

[M]-

457.16431

204.2

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

Schembl14015095

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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