PubChemLite - Avanafil (C23H26ClN7O3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)NCC3=NC=CC=N3)N4CCC[C@H]4CO)Cl

InChI

InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1

InChIKey

WEAJZXNPAWBCOA-INIZCTEOSA-N

Compound name

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

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]+	484.18584	211.5
[M+Na]+	506.16778	216.5
[M-H]-	482.17128	216.5
[M+NH4]+	501.21238	212.8
[M+K]+	522.14172	209.0
[M+H-H2O]+	466.17582	197.8
[M+HCOO]-	528.17676	222.0
[M+CH3COO]-	542.19241	216.9
[M+Na-2H]-	504.15323	211.4
[M]+	483.17801	212.6
[M]-	483.17911	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.18584

211.5

[M+Na]+

506.16778

216.5

[M-H]-

482.17128

216.5

[M+NH4]+

501.21238

212.8

[M+K]+

522.14172

209.0

[M+H-H2O]+

466.17582

197.8

[M+HCOO]-

528.17676

222.0

[M+CH3COO]-

542.19241

216.9

[M+Na-2H]-

504.15323

211.4

[M]+

483.17801

212.6

[M]-

483.17911

212.6

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

Avanafil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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