PubChemLite - Kw-2170 (C20H23N5O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=C2C3=C1C(=NN3C4=C(C=CC(=O)C4=C2O)O)CNCCO)NCCCN

InChI

InChI=1S/C20H23N5O4/c21-6-1-7-23-12-3-2-11-13(10-22-8-9-26)24-25-18(11)16(12)20(29)17-14(27)4-5-15(28)19(17)25/h2-5,22-23,26,28-29H,1,6-10,21H2

InChIKey

FCICFROYDORKPW-UHFFFAOYSA-N

Compound name

10-(3-aminopropylamino)-3,8-dihydroxy-14-[(2-hydroxyethylamino)methyl]-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,7,9,11,13(16),14-heptaen-6-one

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]+	398.18230	193.6
[M+Na]+	420.16424	204.4
[M+NH4]+	415.20884	198.4
[M+K]+	436.13818	200.5
[M-H]-	396.16774	194.6
[M+Na-2H]-	418.14969	194.4
[M]+	397.17447	195.0
[M]-	397.17557	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.18230

193.6

[M+Na]+

420.16424

204.4

[M+NH4]+

415.20884

198.4

[M+K]+

436.13818

200.5

[M-H]-

396.16774

194.6

[M+Na-2H]-

418.14969

194.4

[M]+

397.17447

195.0

[M]-

397.17557

195.0

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

Kw-2170

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe