PubChemLite - 126272-99-9 (C24H28FN3O4)

Structural Information

Molecular Formula

SMILES

CC1=NN(C2=C1C(=C(C(=N2)C(C)C)/C=C/C(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F)C

InChI

InChI=1S/C24H28FN3O4/c1-13(2)23-19(10-9-17(29)11-18(30)12-20(31)32)22(15-5-7-16(25)8-6-15)21-14(3)27-28(4)24(21)26-23/h5-10,13,17-18,29-30H,11-12H2,1-4H3,(H,31,32)/b10-9+

InChIKey

RIYDZQBJNKITGC-MDZDMXLPSA-N

Compound name

(E)-7-[4-(4-fluorophenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl]-3,5-dihydroxyhept-6-enoic acid

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]+	442.21368	207.8
[M+Na]+	464.19562	214.9
[M-H]-	440.19912	207.3
[M+NH4]+	459.24022	214.2
[M+K]+	480.16956	208.7
[M+H-H2O]+	424.20366	198.2
[M+HCOO]-	486.20460	218.2
[M+CH3COO]-	500.22025	229.7
[M+Na-2H]-	462.18107	201.7
[M]+	441.20585	210.6
[M]-	441.20695	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.21368

207.8

[M+Na]+

464.19562

214.9

[M-H]-

440.19912

207.3

[M+NH4]+

459.24022

214.2

[M+K]+

480.16956

208.7

[M+H-H2O]+

424.20366

198.2

[M+HCOO]-

486.20460

218.2

[M+CH3COO]-

500.22025

229.7

[M+Na-2H]-

462.18107

201.7

[M]+

441.20585

210.6

[M]-

441.20695

210.6

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

126272-99-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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