PubChemLite - Dtxsid30880099 (C9H16N6O8S)

Structural Information

Molecular Formula

SMILES

C1C(C([C@@]23N1C(=N)N([C@H]([C@@H]2N=C(N3)N)CO)O)(O)O)OS(=O)(=O)O

InChI

InChI=1S/C9H16N6O8S/c10-6-12-5-3(2-16)15(19)7(11)14-1-4(23-24(20,21)22)9(17,18)8(5,14)13-6/h3-5,11,16-19H,1-2H2,(H3,10,12,13)(H,20,21,22)/t3-,4?,5-,8-/m0/s1

InChIKey

AXKNFGCPJPRVCA-LIIKNNTCSA-N

Compound name

[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] hydrogen sulfate

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]+	369.08232	172.3
[M+Na]+	391.06426	179.2
[M-H]-	367.06776	165.9
[M+NH4]+	386.10886	184.0
[M+K]+	407.03820	176.5
[M+H-H2O]+	351.07230	170.5
[M+HCOO]-	413.07324	175.1
[M+CH3COO]-	427.08889	205.0
[M+Na-2H]-	389.04971	176.8
[M]+	368.07449	170.3
[M]-	368.07559	170.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.08232

172.3

[M+Na]+

391.06426

179.2

[M-H]-

367.06776

165.9

[M+NH4]+

386.10886

184.0

[M+K]+

407.03820

176.5

[M+H-H2O]+

351.07230

170.5

[M+HCOO]-

413.07324

175.1

[M+CH3COO]-

427.08889

205.0

[M+Na-2H]-

389.04971

176.8

[M]+

368.07449

170.3

[M]-

368.07559

170.3

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

Dtxsid30880099

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe