PubChemLite - Schembl14014598 (C28H29N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H29N3O5/c1-34-22-11-18(12-23(14-22)35-2)17-36-21-10-6-9-20(13-21)24-15-29-27-25(28(32)33)16-30-31(27)26(24)19-7-4-3-5-8-19/h6,9-16,19H,3-5,7-8,17H2,1-2H3,(H,32,33)

InChIKey

ZUAXWDCBSKXRND-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]pyrazolo[1,5-a]pyrimidine-3-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]+	488.21800	218.1
[M+Na]+	510.19994	223.4
[M-H]-	486.20344	226.3
[M+NH4]+	505.24454	222.1
[M+K]+	526.17388	217.7
[M+H-H2O]+	470.20798	204.8
[M+HCOO]-	532.20892	231.6
[M+CH3COO]-	546.22457	224.5
[M+Na-2H]-	508.18539	215.9
[M]+	487.21017	220.4
[M]-	487.21127	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.21800

218.1

[M+Na]+

510.19994

223.4

[M-H]-

486.20344

226.3

[M+NH4]+

505.24454

222.1

[M+K]+

526.17388

217.7

[M+H-H2O]+

470.20798

204.8

[M+HCOO]-

532.20892

231.6

[M+CH3COO]-

546.22457

224.5

[M+Na-2H]-

508.18539

215.9

[M]+

487.21017

220.4

[M]-

487.21127

220.4

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

Schembl14014598

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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