PubChemLite - 126273-98-1 (C29H30FN3O4)

Structural Information

Molecular Formula

SMILES

CC(C)C1=NC2=C(C(=C1/C=C/C(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F)C(=NN2C)C4=CC=CC=C4

InChI

InChI=1S/C29H30FN3O4/c1-17(2)27-23(14-13-21(34)15-22(35)16-24(36)37)25(18-9-11-20(30)12-10-18)26-28(19-7-5-4-6-8-19)32-33(3)29(26)31-27/h4-14,17,21-22,34-35H,15-16H2,1-3H3,(H,36,37)/b14-13+

InChIKey

APYPOBSKGOMQCB-BUHFOSPRSA-N

Compound name

(E)-7-[4-(4-fluorophenyl)-1-methyl-3-phenyl-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]+	504.22933	223.7
[M+Na]+	526.21127	229.2
[M-H]-	502.21477	226.0
[M+NH4]+	521.25587	226.6
[M+K]+	542.18521	221.9
[M+H-H2O]+	486.21931	212.2
[M+HCOO]-	548.22025	233.3
[M+CH3COO]-	562.23590	240.3
[M+Na-2H]-	524.19672	217.4
[M]+	503.22150	225.3
[M]-	503.22260	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.22933

223.7

[M+Na]+

526.21127

229.2

[M-H]-

502.21477

226.0

[M+NH4]+

521.25587

226.6

[M+K]+

542.18521

221.9

[M+H-H2O]+

486.21931

212.2

[M+HCOO]-

548.22025

233.3

[M+CH3COO]-

562.23590

240.3

[M+Na-2H]-

524.19672

217.4

[M]+

503.22150

225.3

[M]-

503.22260

225.3

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

126273-98-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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