PubChemLite - Aminotadalafil (C21H18N4O4)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2C(=O)N(CC(=O)N2[C@@H](C3=C1C4=CC=CC=C4N3)C5=CC6=C(C=C5)OCO6)N

InChI

InChI=1S/C21H18N4O4/c22-24-9-18(26)25-15(21(24)27)8-13-12-3-1-2-4-14(12)23-19(13)20(25)11-5-6-16-17(7-11)29-10-28-16/h1-7,15,20,23H,8-10,22H2/t15-,20-/m1/s1

InChIKey

VUKJGAVIWMPOOJ-FOIQADDNSA-N

Compound name

(2R,8R)-6-amino-2-(1,3-benzodioxol-5-yl)-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]+	391.14008	188.1
[M+Na]+	413.12202	197.5
[M-H]-	389.12552	194.7
[M+NH4]+	408.16662	198.9
[M+K]+	429.09596	192.5
[M+H-H2O]+	373.13006	179.5
[M+HCOO]-	435.13100	198.4
[M+CH3COO]-	449.14665	197.0
[M+Na-2H]-	411.10747	188.3
[M]+	390.13225	187.1
[M]-	390.13335	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.14008

188.1

[M+Na]+

413.12202

197.5

[M-H]-

389.12552

194.7

[M+NH4]+

408.16662

198.9

[M+K]+

429.09596

192.5

[M+H-H2O]+

373.13006

179.5

[M+HCOO]-

435.13100

198.4

[M+CH3COO]-

449.14665

197.0

[M+Na-2H]-

411.10747

188.3

[M]+

390.13225

187.1

[M]-

390.13335

187.1

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

Aminotadalafil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe