(6r,7r)-2-hydroxy-6-[6-(hydroxyamino)purin-9-yl]-2-oxo-4a,6,7,7a-tetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (C10H12N5O7P)

Structural Information

Molecular Formula

SMILES

C1C2C([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)NO)O)OP(=O)(O1)O

InChI

InChI=1S/C10H12N5O7P/c16-6-7-4(1-20-23(18,19)22-7)21-10(6)15-3-13-5-8(14-17)11-2-12-9(5)15/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,11,12,14)/t4?,6-,7?,10-/m1/s1

InChIKey

HUMOHIGHGYMFMP-NKUCDSKESA-N

Compound name

(6R,7R)-2-hydroxy-6-[6-(hydroxyamino)purin-9-yl]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

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]+	346.054696	170.5
[M+Na]+	368.036638	179.2
[M-H]-	344.040144	172.1
[M+NH4]+	363.081243	179.6
[M+K]+	384.010578	180.1
[M+H-H2O]+	328.044680	161.0
[M+HCOO]-	390.045621	187.0
[M+CH3COO]-	404.061271	180.1
[M+Na-2H]-	366.022086	172.1
[M]+	345.04687142	172.7
[M]-	345.04796858	172.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

346.054696

170.5

[M+Na]+

368.036638

179.2

[M-H]-

344.040144

172.1

[M+NH4]+

363.081243

179.6

[M+K]+

384.010578

180.1

[M+H-H2O]+

328.044680

161.0

[M+HCOO]-

390.045621

187.0

[M+CH3COO]-

404.061271

180.1

[M+Na-2H]-

366.022086

172.1

[M]+

345.04687142

172.7

[M]-

345.04796858

172.7

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

(6r,7r)-2-hydroxy-6-[6-(hydroxyamino)purin-9-yl]-2-oxo-4a,6,7,7a-tetrahydro-4h-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe