PubChemLite - Chembl566436 (C27H27N3O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)COC2=CC=C(C=C2)C3=C(C(=O)N4C(=N3)C=C(N4)C(=O)O)C5CCCCC5

InChI

InChI=1S/C27H27N3O5/c1-34-21-9-5-6-17(14-21)16-35-20-12-10-19(11-13-20)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

HKVYVEJBBMWOTM-UHFFFAOYSA-N

Compound name

6-cyclohexyl-5-[4-[(3-methoxyphenyl)methoxy]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]+	474.20235	213.1
[M+Na]+	496.18429	218.7
[M-H]-	472.18779	220.3
[M+NH4]+	491.22889	217.0
[M+K]+	512.15823	211.9
[M+H-H2O]+	456.19233	200.6
[M+HCOO]-	518.19327	225.7
[M+CH3COO]-	532.20892	219.4
[M+Na-2H]-	494.16974	211.1
[M]+	473.19452	212.8
[M]-	473.19562	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.20235

213.1

[M+Na]+

496.18429

218.7

[M-H]-

472.18779

220.3

[M+NH4]+

491.22889

217.0

[M+K]+

512.15823

211.9

[M+H-H2O]+

456.19233

200.6

[M+HCOO]-

518.19327

225.7

[M+CH3COO]-

532.20892

219.4

[M+Na-2H]-

494.16974

211.1

[M]+

473.19452

212.8

[M]-

473.19562

212.8

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

Chembl566436

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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