PubChemLite - Chembl372571 (C13H15N5O4)

Structural Information

Molecular Formula

SMILES

C1CC1NC2=CC(=O)N3[C@H]4[C@@H]([C@@H]([C@H](O4)CN5C3=C2N=N5)O)O

InChI

InChI=1S/C13H15N5O4/c19-8-3-6(14-5-1-2-5)9-12-17(16-15-9)4-7-10(20)11(21)13(22-7)18(8)12/h3,5,7,10-11,13-14,20-21H,1-2,4H2/t7-,10-,11-,13-/m1/s1

InChIKey

AYGAMVRPUMLMHY-GDECHXLSSA-N

Compound name

(9R,10R,11S,12R)-5-(cyclopropylamino)-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]+	306.11968	171.9
[M+Na]+	328.10162	184.0
[M-H]-	304.10512	175.9
[M+NH4]+	323.14622	181.4
[M+K]+	344.07556	180.4
[M+H-H2O]+	288.10966	164.5
[M+HCOO]-	350.11060	184.9
[M+CH3COO]-	364.12625	181.6
[M+Na-2H]-	326.08707	175.2
[M]+	305.11185	175.6
[M]-	305.11295	175.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

306.11968

171.9

[M+Na]+

328.10162

184.0

[M-H]-

304.10512

175.9

[M+NH4]+

323.14622

181.4

[M+K]+

344.07556

180.4

[M+H-H2O]+

288.10966

164.5

[M+HCOO]-

350.11060

184.9

[M+CH3COO]-

364.12625

181.6

[M+Na-2H]-

326.08707

175.2

[M]+

305.11185

175.6

[M]-

305.11295

175.6

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

Chembl372571

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe