PubChemLite - 2212021-61-7 (C23H28FN5O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C2=C(N(N=C2CCN1C(=O)OC(C)(C)C)C3=CC(=C(C(=C3)C)F)C)N4C=CNC4=O

InChI

InChI=1S/C23H28FN5O3/c1-13-11-16(12-14(2)19(13)24)29-20(28-10-8-25-21(28)30)18-15(3)27(9-7-17(18)26-29)22(31)32-23(4,5)6/h8,10-12,15H,7,9H2,1-6H3,(H,25,30)/t15-/m0/s1

InChIKey

QQFGLFJMCFLDIO-HNNXBMFYSA-N

Compound name

tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

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]+	442.22490	211.4
[M+Na]+	464.20684	222.0
[M-H]-	440.21034	215.5
[M+NH4]+	459.25144	218.8
[M+K]+	480.18078	215.4
[M+H-H2O]+	424.21488	201.2
[M+HCOO]-	486.21582	222.7
[M+CH3COO]-	500.23147	230.4
[M+Na-2H]-	462.19229	206.2
[M]+	441.21707	214.3
[M]-	441.21817	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.22490

211.4

[M+Na]+

464.20684

222.0

[M-H]-

440.21034

215.5

[M+NH4]+

459.25144

218.8

[M+K]+

480.18078

215.4

[M+H-H2O]+

424.21488

201.2

[M+HCOO]-

486.21582

222.7

[M+CH3COO]-

500.23147

230.4

[M+Na-2H]-

462.19229

206.2

[M]+

441.21707

214.3

[M]-

441.21817

214.3

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

2212021-61-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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