PubChemLite - Unii-ais8n3o50b (C21H22FN7O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=N1)N2C[C@@H]3CN(C[C@@H]3C2)C(=O)C4=C(C=CC=C4F)N5N=CC=N5)C

InChI

InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3/t15-,16+

InChIKey

SQOCEMCKYDVLMM-IYBDPMFKSA-N

Compound name

[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone

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]+	408.19426	197.7
[M+Na]+	430.17620	206.6
[M-H]-	406.17970	203.2
[M+NH4]+	425.22080	205.0
[M+K]+	446.15014	199.8
[M+H-H2O]+	390.18424	184.7
[M+HCOO]-	452.18518	209.1
[M+CH3COO]-	466.20083	205.3
[M+Na-2H]-	428.16165	190.1
[M]+	407.18643	196.4
[M]-	407.18753	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.19426

197.7

[M+Na]+

430.17620

206.6

[M-H]-

406.17970

203.2

[M+NH4]+

425.22080

205.0

[M+K]+

446.15014

199.8

[M+H-H2O]+

390.18424

184.7

[M+HCOO]-

452.18518

209.1

[M+CH3COO]-

466.20083

205.3

[M+Na-2H]-

428.16165

190.1

[M]+

407.18643

196.4

[M]-

407.18753

196.4

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

Unii-ais8n3o50b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe