PubChemLite - Ns00097721 (C10H17N7O8S)

Structural Information

Molecular Formula

SMILES

C1CN2C(=N)N(C(C3C2(C1(O)O)NC(=N3)N)COC(=O)NS(=O)(=O)O)O

InChI

InChI=1S/C10H17N7O8S/c11-6-13-5-4(3-25-8(18)15-26(22,23)24)17(21)7(12)16-2-1-9(19,20)10(5,16)14-6/h4-5,12,19-21H,1-3H2,(H,15,18)(H3,11,13,14)(H,22,23,24)

InChIKey

ALRRPAKWGUBPBK-UHFFFAOYSA-N

Compound name

(2-amino-5,10,10-trihydroxy-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[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]+	396.09322	175.1
[M+Na]+	418.07516	180.4
[M-H]-	394.07866	169.7
[M+NH4]+	413.11976	185.8
[M+K]+	434.04910	178.6
[M+H-H2O]+	378.08320	172.8
[M+HCOO]-	440.08414	179.4
[M+CH3COO]-	454.09979	213.0
[M+Na-2H]-	416.06061	180.8
[M]+	395.08539	172.7
[M]-	395.08649	172.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.09322

175.1

[M+Na]+

418.07516

180.4

[M-H]-

394.07866

169.7

[M+NH4]+

413.11976

185.8

[M+K]+

434.04910

178.6

[M+H-H2O]+

378.08320

172.8

[M+HCOO]-

440.08414

179.4

[M+CH3COO]-

454.09979

213.0

[M+Na-2H]-

416.06061

180.8

[M]+

395.08539

172.7

[M]-

395.08649

172.7

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

Ns00097721

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe