PubChemLite - Chembl196650 (C11H13N5O4)

Structural Information

Molecular Formula

SMILES

CNC1=CC(=O)N2[C@H]3[C@@H]([C@@H]([C@H](O3)CN4C2=C1N=N4)O)O

InChI

InChI=1S/C11H13N5O4/c1-12-4-2-6(17)16-10-7(4)13-14-15(10)3-5-8(18)9(19)11(16)20-5/h2,5,8-9,11-12,18-19H,3H2,1H3/t5-,8-,9-,11-/m1/s1

InChIKey

OUWKJUZFMOQCDL-MGUDNFKCSA-N

Compound name

(9R,10R,11S,12R)-10,11-dihydroxy-5-(methylamino)-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]+	280.10402	161.7
[M+Na]+	302.08596	173.3
[M-H]-	278.08946	163.1
[M+NH4]+	297.13056	177.1
[M+K]+	318.05990	173.1
[M+H-H2O]+	262.09400	154.4
[M+HCOO]-	324.09494	176.1
[M+CH3COO]-	338.11059	172.8
[M+Na-2H]-	300.07141	166.7
[M]+	279.09619	164.1
[M]-	279.09729	164.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

280.10402

161.7

[M+Na]+

302.08596

173.3

[M-H]-

278.08946

163.1

[M+NH4]+

297.13056

177.1

[M+K]+

318.05990

173.1

[M+H-H2O]+

262.09400

154.4

[M+HCOO]-

324.09494

176.1

[M+CH3COO]-

338.11059

172.8

[M+Na-2H]-

300.07141

166.7

[M]+

279.09619

164.1

[M]-

279.09729

164.1

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

Chembl196650

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe