PubChemLite - Schembl14015073 (C28H29N3O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CCC2=C(N=C3C(=CNN3C2=O)C(=O)O)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C28H29N3O4/c32-27-23(16-11-19-7-3-1-4-8-19)25(30-26-24(28(33)34)17-29-31(26)27)21-12-14-22(15-13-21)35-18-20-9-5-2-6-10-20/h2,5-6,9-10,12-15,17,19,29H,1,3-4,7-8,11,16,18H2,(H,33,34)

InChIKey

MJSVSRDROQFIRZ-UHFFFAOYSA-N

Compound name

6-(2-cyclohexylethyl)-7-oxo-5-(4-phenylmethoxyphenyl)-1H-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]+	472.22310	214.1
[M+Na]+	494.20504	218.7
[M-H]-	470.20854	220.6
[M+NH4]+	489.24964	217.9
[M+K]+	510.17898	210.7
[M+H-H2O]+	454.21308	201.2
[M+HCOO]-	516.21402	226.2
[M+CH3COO]-	530.22967	219.8
[M+Na-2H]-	492.19049	212.1
[M]+	471.21527	212.2
[M]-	471.21637	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.22310

214.1

[M+Na]+

494.20504

218.7

[M-H]-

470.20854

220.6

[M+NH4]+

489.24964

217.9

[M+K]+

510.17898

210.7

[M+H-H2O]+

454.21308

201.2

[M+HCOO]-

516.21402

226.2

[M+CH3COO]-

530.22967

219.8

[M+Na-2H]-

492.19049

212.1

[M]+

471.21527

212.2

[M]-

471.21637

212.2

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

Schembl14015073

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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