PubChemLite - 126274-09-7 (C27H32FN3O4)

Structural Information

Molecular Formula

SMILES

CC1=NN(C2=C1C(=C(C(=N2)C3CC3)/C=C/C(CC(CC(=O)O)O)O)C4=CC=C(C=C4)F)C(C)(C)C

InChI

InChI=1S/C27H32FN3O4/c1-15-23-24(16-7-9-18(28)10-8-16)21(12-11-19(32)13-20(33)14-22(34)35)25(17-5-6-17)29-26(23)31(30-15)27(2,3)4/h7-12,17,19-20,32-33H,5-6,13-14H2,1-4H3,(H,34,35)/b12-11+

InChIKey

DULNAQMYAAMEEA-VAWYXSNFSA-N

Compound name

(E)-7-[1-tert-butyl-6-cyclopropyl-4-(4-fluorophenyl)-3-methylpyrazolo[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]+	482.24495	216.7
[M+Na]+	504.22689	224.6
[M-H]-	480.23039	219.3
[M+NH4]+	499.27149	217.1
[M+K]+	520.20083	215.7
[M+H-H2O]+	464.23493	208.0
[M+HCOO]-	526.23587	226.1
[M+CH3COO]-	540.25152	236.6
[M+Na-2H]-	502.21234	211.9
[M]+	481.23712	221.4
[M]-	481.23822	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.24495

216.7

[M+Na]+

504.22689

224.6

[M-H]-

480.23039

219.3

[M+NH4]+

499.27149

217.1

[M+K]+

520.20083

215.7

[M+H-H2O]+

464.23493

208.0

[M+HCOO]-

526.23587

226.1

[M+CH3COO]-

540.25152

236.6

[M+Na-2H]-

502.21234

211.9

[M]+

481.23712

221.4

[M]-

481.23822

221.4

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

126274-09-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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