PubChemLite - 126274-08-6 (C29H28FN3O4)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=C(C(=N2)C3CC3)/C=C/C(CC(CC(=O)O)O)O)C4=CC=C(C=C4)F)C(=N1)C5=CC=CC=C5

InChI

InChI=1S/C29H28FN3O4/c1-33-29-26(28(32-33)18-5-3-2-4-6-18)25(17-9-11-20(30)12-10-17)23(27(31-29)19-7-8-19)14-13-21(34)15-22(35)16-24(36)37/h2-6,9-14,19,21-22,34-35H,7-8,15-16H2,1H3,(H,36,37)/b14-13+

InChIKey

XIEFZVZRZFZKHZ-BUHFOSPRSA-N

Compound name

(E)-7-[6-cyclopropyl-4-(4-fluorophenyl)-1-methyl-3-phenylpyrazolo[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]+	502.21368	217.4
[M+Na]+	524.19562	225.0
[M-H]-	500.19912	222.6
[M+NH4]+	519.24022	216.1
[M+K]+	540.16956	215.3
[M+H-H2O]+	484.20366	207.0
[M+HCOO]-	546.20460	229.1
[M+CH3COO]-	560.22025	222.7
[M+Na-2H]-	522.18107	212.7
[M]+	501.20585	220.6
[M]-	501.20695	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.21368

217.4

[M+Na]+

524.19562

225.0

[M-H]-

500.19912

222.6

[M+NH4]+

519.24022

216.1

[M+K]+

540.16956

215.3

[M+H-H2O]+

484.20366

207.0

[M+HCOO]-

546.20460

229.1

[M+CH3COO]-

560.22025

222.7

[M+Na-2H]-

522.18107

212.7

[M]+

501.20585

220.6

[M]-

501.20695

220.6

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

126274-08-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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