PubChemLite - Nanatinostat (C20H19FN6O2)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@@H](C2NCC3=NC4=C(C=C3)C=C(C=C4)F)CN1C5=NC=C(C=N5)C(=O)NO

InChI

InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28)/t15-,16+,18?

InChIKey

QRGHOAATPOLDPF-BYICEURKSA-N

Compound name

2-[(1R,5S)-6-[(6-fluoroquinolin-2-yl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-N-hydroxypyrimidine-5-carboxamide

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]+	395.16264	194.7
[M+Na]+	417.14458	204.1
[M-H]-	393.14808	199.0
[M+NH4]+	412.18918	198.4
[M+K]+	433.11852	194.8
[M+H-H2O]+	377.15262	184.0
[M+HCOO]-	439.15356	210.1
[M+CH3COO]-	453.16921	201.9
[M+Na-2H]-	415.13003	197.4
[M]+	394.15481	195.1
[M]-	394.15591	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.16264

194.7

[M+Na]+

417.14458

204.1

[M-H]-

393.14808

199.0

[M+NH4]+

412.18918

198.4

[M+K]+

433.11852

194.8

[M+H-H2O]+

377.15262

184.0

[M+HCOO]-

439.15356

210.1

[M+CH3COO]-

453.16921

201.9

[M+Na-2H]-

415.13003

197.4

[M]+

394.15481

195.1

[M]-

394.15591

195.1

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

Nanatinostat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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