PubChemLite - 126274-04-2 (C30H32FN3O4)

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)CC4=CC=CC=C4

InChI

InChI=1S/C30H32FN3O4/c1-18(2)29-25(14-13-23(35)15-24(36)16-26(37)38)28(21-9-11-22(31)12-10-21)27-19(3)33-34(30(27)32-29)17-20-7-5-4-6-8-20/h4-14,18,23-24,35-36H,15-17H2,1-3H3,(H,37,38)/b14-13+

InChIKey

DRLPQUBVYWXBPG-BUHFOSPRSA-N

Compound name

(E)-7-[1-benzyl-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]+	518.24498	228.0
[M+Na]+	540.22692	233.0
[M-H]-	516.23042	230.0
[M+NH4]+	535.27152	230.3
[M+K]+	556.20086	225.6
[M+H-H2O]+	500.23496	216.3
[M+HCOO]-	562.23590	237.2
[M+CH3COO]-	576.25155	243.1
[M+Na-2H]-	538.21237	221.2
[M]+	517.23715	229.9
[M]-	517.23825	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.24498

228.0

[M+Na]+

540.22692

233.0

[M-H]-

516.23042

230.0

[M+NH4]+

535.27152

230.3

[M+K]+

556.20086

225.6

[M+H-H2O]+

500.23496

216.3

[M+HCOO]-

562.23590

237.2

[M+CH3COO]-

576.25155

243.1

[M+Na-2H]-

538.21237

221.2

[M]+

517.23715

229.9

[M]-

517.23825

229.9

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

126274-04-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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