PubChemLite - Chembl364245 (C14H19N5O4)

Structural Information

Molecular Formula

SMILES

CCCCNC1=CC(=O)N2[C@H]3[C@@H]([C@@H]([C@H](O3)CN4C2=C1N=N4)O)O

InChI

InChI=1S/C14H19N5O4/c1-2-3-4-15-7-5-9(20)19-13-10(7)16-17-18(13)6-8-11(21)12(22)14(19)23-8/h5,8,11-12,14-15,21-22H,2-4,6H2,1H3/t8-,11-,12-,14-/m1/s1

InChIKey

DMSVZKBYVYJXDJ-LHNIVKCTSA-N

Compound name

(9R,10R,11S,12R)-5-(butylamino)-10,11-dihydroxy-15-oxa-1,2,3,8-tetrazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14),5-trien-7-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]+	322.15098	174.7
[M+Na]+	344.13292	184.9
[M-H]-	320.13642	175.5
[M+NH4]+	339.17752	188.4
[M+K]+	360.10686	184.2
[M+H-H2O]+	304.14096	166.8
[M+HCOO]-	366.14190	188.0
[M+CH3COO]-	380.15755	184.4
[M+Na-2H]-	342.11837	178.2
[M]+	321.14315	177.9
[M]-	321.14425	177.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

322.15098

174.7

[M+Na]+

344.13292

184.9

[M-H]-

320.13642

175.5

[M+NH4]+

339.17752

188.4

[M+K]+

360.10686

184.2

[M+H-H2O]+

304.14096

166.8

[M+HCOO]-

366.14190

188.0

[M+CH3COO]-

380.15755

184.4

[M+Na-2H]-

342.11837

178.2

[M]+

321.14315

177.9

[M]-

321.14425

177.9

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

Chembl364245

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe