PubChemLite - Chembl369946 (C12H15N5O5)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C(=O)C=C(C4=C3N1N=N4)NCCO)O)O

InChI

InChI=1S/C12H15N5O5/c18-2-1-13-5-3-7(19)17-11-8(5)14-15-16(11)4-6-9(20)10(21)12(17)22-6/h3,6,9-10,12-13,18,20-21H,1-2,4H2/t6-,9-,10-,12-/m1/s1

InChIKey

PQZSQQAPMDNGMO-XYHAGOFUSA-N

Compound name

(9R,10R,11S,12R)-10,11-dihydroxy-5-(2-hydroxyethylamino)-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]+	310.11461	168.7
[M+Na]+	332.09655	179.0
[M-H]-	308.10005	168.7
[M+NH4]+	327.14115	182.2
[M+K]+	348.07049	179.0
[M+H-H2O]+	292.10459	161.3
[M+HCOO]-	354.10553	181.4
[M+CH3COO]-	368.12118	178.5
[M+Na-2H]-	330.08200	173.2
[M]+	309.10678	171.1
[M]-	309.10788	171.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

310.11461

168.7

[M+Na]+

332.09655

179.0

[M-H]-

308.10005

168.7

[M+NH4]+

327.14115

182.2

[M+K]+

348.07049

179.0

[M+H-H2O]+

292.10459

161.3

[M+HCOO]-

354.10553

181.4

[M+CH3COO]-

368.12118

178.5

[M+Na-2H]-

330.08200

173.2

[M]+

309.10678

171.1

[M]-

309.10788

171.1

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

Chembl369946

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe