PubChemLite - 126274-01-9 (C27H34FN3O4)

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(C)(C)C

InChI

InChI=1S/C27H34FN3O4/c1-15(2)25-21(12-11-19(32)13-20(33)14-22(34)35)24(17-7-9-18(28)10-8-17)23-16(3)30-31(26(23)29-25)27(4,5)6/h7-12,15,19-20,32-33H,13-14H2,1-6H3,(H,34,35)/b12-11+

InChIKey

HFRZCVVACWPTMC-VAWYXSNFSA-N

Compound name

(E)-7-[1-tert-butyl-4-(4-fluorophenyl)-3-methyl-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]+	484.26061	220.9
[M+Na]+	506.24255	226.9
[M-H]-	482.24605	220.3
[M+NH4]+	501.28715	225.7
[M+K]+	522.21649	221.1
[M+H-H2O]+	466.25059	211.8
[M+HCOO]-	528.25153	228.6
[M+CH3COO]-	542.26718	238.1
[M+Na-2H]-	504.22800	214.7
[M]+	483.25278	224.0
[M]-	483.25388	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.26061

220.9

[M+Na]+

506.24255

226.9

[M-H]-

482.24605

220.3

[M+NH4]+

501.28715

225.7

[M+K]+

522.21649

221.1

[M+H-H2O]+

466.25059

211.8

[M+HCOO]-

528.25153

228.6

[M+CH3COO]-

542.26718

238.1

[M+Na-2H]-

504.22800

214.7

[M]+

483.25278

224.0

[M]-

483.25388

224.0

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

126274-01-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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