PubChemLite - Atuliflapon (C24H26N6O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NN1)C2=CC=C(C=C2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4=C5C(=O)NCCN5N=C4

InChI

InChI=1S/C24H26N6O3/c1-14-12-19(29-28-14)15-6-8-16(9-7-15)22(31)17-4-2-3-5-18(17)23(32)27-20-13-26-30-11-10-25-24(33)21(20)30/h6-9,12-13,17-18H,2-5,10-11H2,1H3,(H,25,33)(H,27,32)(H,28,29)/t17-,18-/m1/s1

InChIKey

ROTWSDMXHVGAHZ-QZTJIDSGSA-N

Compound name

(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-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]+	447.21391	204.4
[M+Na]+	469.19585	208.1
[M-H]-	445.19935	209.4
[M+NH4]+	464.24045	208.3
[M+K]+	485.16979	200.7
[M+H-H2O]+	429.20389	192.7
[M+HCOO]-	491.20483	213.9
[M+CH3COO]-	505.22048	209.6
[M+Na-2H]-	467.18130	199.6
[M]+	446.20608	197.9
[M]-	446.20718	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.21391

204.4

[M+Na]+

469.19585

208.1

[M-H]-

445.19935

209.4

[M+NH4]+

464.24045

208.3

[M+K]+

485.16979

200.7

[M+H-H2O]+

429.20389

192.7

[M+HCOO]-

491.20483

213.9

[M+CH3COO]-

505.22048

209.6

[M+Na-2H]-

467.18130

199.6

[M]+

446.20608

197.9

[M]-

446.20718

197.9

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

Atuliflapon

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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