Gepotidacin (C24H28N6O3)

Structural Information

Molecular Formula

SMILES

C1CC2=CC(=NC=C2OC1)CNC3CCN(CC3)C[C@@H]4CN5C(=O)C=CC6=C5N4C(=O)C=N6

InChI

InChI=1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/t19-/m1/s1

InChIKey

PZFAZQUREQIODZ-LJQANCHMSA-N

Compound name

(3R)-3-[[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

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]+	449.22958	207.2
[M+Na]+	471.21152	212.5
[M-H]-	447.21502	211.4
[M+NH4]+	466.25612	211.3
[M+K]+	487.18546	205.7
[M+H-H2O]+	431.21956	192.7
[M+HCOO]-	493.22050	214.2
[M+CH3COO]-	507.23615	212.3
[M+Na-2H]-	469.19697	208.1
[M]+	448.22175	204.3
[M]-	448.22285	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.22958

207.2

[M+Na]+

471.21152

212.5

[M-H]-

447.21502

211.4

[M+NH4]+

466.25612

211.3

[M+K]+

487.18546

205.7

[M+H-H2O]+

431.21956

192.7

[M+HCOO]-

493.22050

214.2

[M+CH3COO]-

507.23615

212.3

[M+Na-2H]-

469.19697

208.1

[M]+

448.22175

204.3

[M]-

448.22285

204.3

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

Gepotidacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe