PubChemLite - Chembl194319 (C13H17N5O5)

Structural Information

Molecular Formula

SMILES

COCCNC1=CC(=O)N2[C@H]3[C@@H]([C@@H]([C@H](O3)CN4C2=C1N=N4)O)O

InChI

InChI=1S/C13H17N5O5/c1-22-3-2-14-6-4-8(19)18-12-9(6)15-16-17(12)5-7-10(20)11(21)13(18)23-7/h4,7,10-11,13-14,20-21H,2-3,5H2,1H3/t7-,10-,11-,13-/m1/s1

InChIKey

XPEBACDHPDSOQG-GDECHXLSSA-N

Compound name

(9R,10R,11S,12R)-10,11-dihydroxy-5-(2-methoxyethylamino)-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]+	324.13024	172.3
[M+Na]+	346.11218	182.5
[M-H]-	322.11568	173.3
[M+NH4]+	341.15678	185.8
[M+K]+	362.08612	182.9
[M+H-H2O]+	306.12022	164.5
[M+HCOO]-	368.12116	186.1
[M+CH3COO]-	382.13681	182.3
[M+Na-2H]-	344.09763	176.6
[M]+	323.12241	176.5
[M]-	323.12351	176.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

324.13024

172.3

[M+Na]+

346.11218

182.5

[M-H]-

322.11568

173.3

[M+NH4]+

341.15678

185.8

[M+K]+

362.08612

182.9

[M+H-H2O]+

306.12022

164.5

[M+HCOO]-

368.12116

186.1

[M+CH3COO]-

382.13681

182.3

[M+Na-2H]-

344.09763

176.6

[M]+

323.12241

176.5

[M]-

323.12351

176.5

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

Chembl194319

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe