PubChemLite - Tadalafil (C22H19N3O4)

Structural Information

Molecular Formula

SMILES

CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36

InChI

InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1

InChIKey

WOXKDUGGOYFFRN-IIBYNOLFSA-N

Compound name

(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-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]+	390.14482	190.3
[M+Na]+	412.12676	200.1
[M-H]-	388.13026	197.2
[M+NH4]+	407.17136	201.7
[M+K]+	428.10070	195.1
[M+H-H2O]+	372.13480	181.5
[M+HCOO]-	434.13574	199.8
[M+CH3COO]-	448.15139	199.4
[M+Na-2H]-	410.11221	189.6
[M]+	389.13699	190.8
[M]-	389.13809	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.14482

190.3

[M+Na]+

412.12676

200.1

[M-H]-

388.13026

197.2

[M+NH4]+

407.17136

201.7

[M+K]+

428.10070

195.1

[M+H-H2O]+

372.13480

181.5

[M+HCOO]-

434.13574

199.8

[M+CH3COO]-

448.15139

199.4

[M+Na-2H]-

410.11221

189.6

[M]+

389.13699

190.8

[M]-

389.13809

190.8

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

Tadalafil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe