PubChemLite - Carbodenafil (C24H32N6O3)

Structural Information

Molecular Formula

SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)C(=O)N4CCN(CC4)CC)OCC)C

InChI

InChI=1S/C24H32N6O3/c1-5-8-18-20-21(28(4)27-18)23(31)26-22(25-20)17-15-16(9-10-19(17)33-7-3)24(32)30-13-11-29(6-2)12-14-30/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,31)

InChIKey

BNQTXDVBJLRWNB-UHFFFAOYSA-N

Compound name

5-[2-ethoxy-5-(4-ethylpiperazine-1-carbonyl)phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one

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]+	453.26088	216.9
[M+Na]+	475.24282	224.9
[M-H]-	451.24632	218.8
[M+NH4]+	470.28742	219.7
[M+K]+	491.21676	216.9
[M+H-H2O]+	435.25086	204.0
[M+HCOO]-	497.25180	226.5
[M+CH3COO]-	511.26745	222.6
[M+Na-2H]-	473.22827	213.0
[M]+	452.25305	219.1
[M]-	452.25415	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.26088

216.9

[M+Na]+

475.24282

224.9

[M-H]-

451.24632

218.8

[M+NH4]+

470.28742

219.7

[M+K]+

491.21676

216.9

[M+H-H2O]+

435.25086

204.0

[M+HCOO]-

497.25180

226.5

[M+CH3COO]-

511.26745

222.6

[M+Na-2H]-

473.22827

213.0

[M]+

452.25305

219.1

[M]-

452.25415

219.1

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

Carbodenafil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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