PubChemLite - Schembl14015093 (C26H23N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

JFSYREZMYNOWJA-UHFFFAOYSA-N

Compound name

5-[4-(4-carboxyphenyl)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	207.2
[M+Na]+	480.15298	212.8
[M-H]-	456.15648	213.5
[M+NH4]+	475.19758	211.0
[M+K]+	496.12692	205.6
[M+H-H2O]+	440.16102	195.7
[M+HCOO]-	502.16196	217.9
[M+CH3COO]-	516.17761	213.3
[M+Na-2H]-	478.13843	204.5
[M]+	457.16321	203.8
[M]-	457.16431	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.17104

207.2

[M+Na]+

480.15298

212.8

[M-H]-

456.15648

213.5

[M+NH4]+

475.19758

211.0

[M+K]+

496.12692

205.6

[M+H-H2O]+

440.16102

195.7

[M+HCOO]-

502.16196

217.9

[M+CH3COO]-

516.17761

213.3

[M+Na-2H]-

478.13843

204.5

[M]+

457.16321

203.8

[M]-

457.16431

203.8

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

Schembl14015093

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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