PubChemLite - Dtxsid201022156 (C10H17N7O9S)

Structural Information

Molecular Formula

SMILES

C1C(C([C@@]23N1C(=N[C@H]([C@@H]2N=C(N3)N)COC(=O)NS(=O)(=O)O)N)(O)O)(O)O

InChI

InChI=1S/C10H17N7O9S/c11-5-14-4-3(1-26-7(18)16-27(23,24)25)13-6(12)17-2-8(19,20)10(21,22)9(4,17)15-5/h3-4,19-22H,1-2H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,23,24,25)/t3-,4-,9-/m0/s1

InChIKey

GEQVLVSQKTUBFK-GWWBTZNMSA-N

Compound name

[(3aS,4R,10aS)-2,6-diamino-9,9,10,10-tetrahydroxy-1,3a,4,8-tetrahydropyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid

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]+	412.08812	173.8
[M+Na]+	434.07006	178.0
[M-H]-	410.07356	164.7
[M+NH4]+	429.11466	173.6
[M+K]+	450.04400	176.4
[M+H-H2O]+	394.07810	158.8
[M+HCOO]-	456.07904	176.5
[M+CH3COO]-	470.09469	213.9
[M+Na-2H]-	432.05551	179.2
[M]+	411.08029	179.9
[M]-	411.08139	179.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.08812

173.8

[M+Na]+

434.07006

178.0

[M-H]-

410.07356

164.7

[M+NH4]+

429.11466

173.6

[M+K]+

450.04400

176.4

[M+H-H2O]+

394.07810

158.8

[M+HCOO]-

456.07904

176.5

[M+CH3COO]-

470.09469

213.9

[M+Na-2H]-

432.05551

179.2

[M]+

411.08029

179.9

[M]-

411.08139

179.9

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

Dtxsid201022156

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe