CID 46217347

Gonyautoxin iii

Structural Information

Molecular Formula
C10H17N7O8S
SMILES
C1[C@@H](C([C@@]23N1C(=N[C@H]([C@@H]2N=C(N3)N)COC(=O)N)N)(O)O)OS(=O)(=O)O
InChI
InChI=1S/C10H17N7O8S/c11-6-15-5-3(2-24-8(13)18)14-7(12)17-1-4(25-26(21,22)23)10(19,20)9(5,17)16-6/h3-5,19-20H,1-2H2,(H2,12,14)(H2,13,18)(H3,11,15,16)(H,21,22,23)/t3-,4-,5-,9-/m0/s1
InChIKey
ARSXTTJGWGCRRR-LJRZAWCWSA-N
Compound name
[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-sulfooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

137
Patents

395.08594 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.09322 172.4
[M+Na]+ 418.07516 172.3
[M+NH4]+ 413.11976 174.6
[M+K]+ 434.04910 175.3
[M-H]- 394.07866 165.9
[M+Na-2H]- 416.06061 171.2
[M]+ 395.08539 169.9
[M]- 395.08649 169.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.