PubChemLite - Rel-5-[(4r)-4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-6-oxo-1h,4h,5h,6h-pyrrolo[3,4-c]pyrazol-5-yl]-1,3-dimethyl-1,2-dihydropyridin-2-one (C22H21ClN4O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CN(C1=O)C)N2[C@H](C3=C(C2=O)N(N=C3C)C4CC4)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C22H21ClN4O2/c1-12-10-17(11-25(3)21(12)28)26-19(14-4-6-15(23)7-5-14)18-13(2)24-27(16-8-9-16)20(18)22(26)29/h4-7,10-11,16,19H,8-9H2,1-3H3/t19-/m0/s1

InChIKey

PXGREUPWZAUELV-IBGZPJMESA-N

Compound name

(4S)-4-(4-chlorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxopyridin-3-yl)-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one

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]+	409.14258	206.4
[M+Na]+	431.12452	220.6
[M-H]-	407.12802	216.2
[M+NH4]+	426.16912	213.1
[M+K]+	447.09846	210.5
[M+H-H2O]+	391.13256	196.9
[M+HCOO]-	453.13350	219.6
[M+CH3COO]-	467.14915	215.8
[M+Na-2H]-	429.10997	200.2
[M]+	408.13475	213.6
[M]-	408.13585	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.14258

206.4

[M+Na]+

431.12452

220.6

[M-H]-

407.12802

216.2

[M+NH4]+

426.16912

213.1

[M+K]+

447.09846

210.5

[M+H-H2O]+

391.13256

196.9

[M+HCOO]-

453.13350

219.6

[M+CH3COO]-

467.14915

215.8

[M+Na-2H]-

429.10997

200.2

[M]+

408.13475

213.6

[M]-

408.13585

213.6

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

Rel-5-[(4r)-4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-6-oxo-1h,4h,5h,6h-pyrrolo[3,4-c]pyrazol-5-yl]-1,3-dimethyl-1,2-dihydropyridin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe