PubChemLite - Lodenafil carbonate (C47H62N12O11S2)

Structural Information

Molecular Formula

SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCOC(=O)OCCN5CCN(CC5)S(=O)(=O)C6=CC(=C(C=C6)OCC)C7=NC8=C(C(=O)N7)N(N=C8CCC)C)OCC)C

InChI

InChI=1S/C47H62N12O11S2/c1-7-11-35-39-41(54(5)52-35)45(60)50-43(48-39)33-29-31(13-15-37(33)67-9-3)71(63,64)58-21-17-56(18-22-58)25-27-69-47(62)70-28-26-57-19-23-59(24-20-57)72(65,66)32-14-16-38(68-10-4)34(30-32)44-49-40-36(12-8-2)53-55(6)42(40)46(61)51-44/h13-16,29-30H,7-12,17-28H2,1-6H3,(H,48,50,60)(H,49,51,61)

InChIKey

MVYUCRDXZXLFSB-UHFFFAOYSA-N

Compound name

bis[2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]ethyl] carbonate

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]+	1035.4176	258.3
[M+Na]+	1057.3995	269.9
[M-H]-	1033.4030	247.1
[M+NH4]+	1052.4441	258.8
[M+K]+	1073.3735	247.3
[M+H-H2O]+	1017.4076	240.4
[M+HCOO]-	1079.4085	259.9
[M+CH3COO]-	1093.4242	262.8
[M+Na-2H]-	1055.3850	246.2
[M]+	1034.4098	281.1
[M]-	1034.4108	281.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1035.4176

258.3

[M+Na]+

1057.3995

269.9

[M-H]-

1033.4030

247.1

[M+NH4]+

1052.4441

258.8

[M+K]+

1073.3735

247.3

[M+H-H2O]+

1017.4076

240.4

[M+HCOO]-

1079.4085

259.9

[M+CH3COO]-

1093.4242

262.8

[M+Na-2H]-

1055.3850

246.2

[M]+

1034.4098

281.1

[M]-

1034.4108

281.1

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

Lodenafil carbonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe