PubChemLite - Chembl196047 (C12H15N5O4)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC(=O)N2[C@H]3[C@@H]([C@@H]([C@H](O3)CN4C2=C1N=N4)O)O

InChI

InChI=1S/C12H15N5O4/c1-15(2)5-3-7(18)17-11-8(5)13-14-16(11)4-6-9(19)10(20)12(17)21-6/h3,6,9-10,12,19-20H,4H2,1-2H3/t6-,9-,10-,12-/m1/s1

InChIKey

ATQLDASROMWNHN-XYHAGOFUSA-N

Compound name

(9R,10R,11S,12R)-5-(dimethylamino)-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]+	294.11968	165.4
[M+Na]+	316.10162	176.6
[M-H]-	292.10512	168.0
[M+NH4]+	311.14622	180.9
[M+K]+	332.07556	177.5
[M+H-H2O]+	276.10966	158.0
[M+HCOO]-	338.11060	179.9
[M+CH3COO]-	352.12625	176.6
[M+Na-2H]-	314.08707	169.4
[M]+	293.11185	169.2
[M]-	293.11295	169.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

294.11968

165.4

[M+Na]+

316.10162

176.6

[M-H]-

292.10512

168.0

[M+NH4]+

311.14622

180.9

[M+K]+

332.07556

177.5

[M+H-H2O]+

276.10966

158.0

[M+HCOO]-

338.11060

179.9

[M+CH3COO]-

352.12625

176.6

[M+Na-2H]-

314.08707

169.4

[M]+

293.11185

169.2

[M]-

293.11295

169.2

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

Chembl196047

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe