PubChemLite - N-desmethyl-n-cyclopentyl cis-ent-tadalafil (C26H25N3O4)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)N2CC(=O)N3[C@@H](C2=O)CC4=C([C@@H]3C5=CC6=C(C=C5)OCO6)NC7=CC=CC=C47

InChI

InChI=1S/C26H25N3O4/c30-23-13-28(16-5-1-2-6-16)26(31)20-12-18-17-7-3-4-8-19(17)27-24(18)25(29(20)23)15-9-10-21-22(11-15)33-14-32-21/h3-4,7-11,16,20,25,27H,1-2,5-6,12-14H2/t20-,25+/m1/s1

InChIKey

PWUCUSITNKSTMS-NLFFAJNJSA-N

Compound name

(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-cyclopentyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

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]+	444.19178	200.3
[M+Na]+	466.17372	207.1
[M-H]-	442.17722	209.8
[M+NH4]+	461.21832	210.6
[M+K]+	482.14766	201.9
[M+H-H2O]+	426.18176	192.2
[M+HCOO]-	488.18270	207.8
[M+CH3COO]-	502.19835	207.9
[M+Na-2H]-	464.15917	194.1
[M]+	443.18395	197.8
[M]-	443.18505	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.19178

200.3

[M+Na]+

466.17372

207.1

[M-H]-

442.17722

209.8

[M+NH4]+

461.21832

210.6

[M+K]+

482.14766

201.9

[M+H-H2O]+

426.18176

192.2

[M+HCOO]-

488.18270

207.8

[M+CH3COO]-

502.19835

207.9

[M+Na-2H]-

464.15917

194.1

[M]+

443.18395

197.8

[M]-

443.18505

197.8

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

N-desmethyl-n-cyclopentyl cis-ent-tadalafil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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