CID 136168803

Chebi:138835

Structural Information

Molecular Formula
C9H16N6O8S
SMILES
C1[C@H](C([C@@]23N1C(=[N+]([C@H]([C@@H]2N=C(N3)N)CO)[O-])N)(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/h3-5,16-18H,1-2,11H2,(H3,10,12,13)(H,20,21,22)/t3-,4+,5-,8-/m0/s1
InChIKey
NNLQWWBSWGCXDV-WVBYAZCYSA-N
Compound name
[(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-9-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.07504 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.08232 168.2
[M+Na]+ 391.06426 174.5
[M-H]- 367.06776 162.0
[M+NH4]+ 386.10886 179.2
[M+K]+ 407.03820 166.7
[M+H-H2O]+ 351.07230 170.3
[M+HCOO]- 413.07324 172.1
[M+CH3COO]- 427.08889 193.9
[M+Na-2H]- 389.04971 177.0
[M]+ 368.07449 163.9
[M]- 368.07559 163.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.