PubChemLite - 126274-05-3 (C29H29ClFN3O4)

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=C(C=C4)Cl

InChI

InChI=1S/C29H29ClFN3O4/c1-16(2)27-23(13-12-21(35)14-22(36)15-24(37)38)25(17-6-10-20(31)11-7-17)26-28(33-34(3)29(26)32-27)18-4-8-19(30)9-5-18/h4-13,16,21-22,35-36H,14-15H2,1-3H3,(H,37,38)/b13-12+

InChIKey

UADHXRSVBUSBJH-OUKQBFOZSA-N

Compound name

(E)-7-[3-(4-chlorophenyl)-4-(4-fluorophenyl)-1-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]+	538.19032	227.5
[M+Na]+	560.17226	234.7
[M-H]-	536.17576	230.0
[M+NH4]+	555.21686	230.4
[M+K]+	576.14620	226.3
[M+H-H2O]+	520.18030	216.8
[M+HCOO]-	582.18124	232.8
[M+CH3COO]-	596.19689	244.8
[M+Na-2H]-	558.15771	220.4
[M]+	537.18249	232.2
[M]-	537.18359	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.19032

227.5

[M+Na]+

560.17226

234.7

[M-H]-

536.17576

230.0

[M+NH4]+

555.21686

230.4

[M+K]+

576.14620

226.3

[M+H-H2O]+

520.18030

216.8

[M+HCOO]-

582.18124

232.8

[M+CH3COO]-

596.19689

244.8

[M+Na-2H]-

558.15771

220.4

[M]+

537.18249

232.2

[M]-

537.18359

232.2

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

126274-05-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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