CID 101650338

Gonyautoxin 2

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-XXKOCQOQSA-N
Compound name
[(3aS,4R,9R,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
6
Annotation Hits

17
References

253
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 174.2
[M+Na]+ 418.07516 180.5
[M-H]- 394.07866 169.6
[M+NH4]+ 413.11976 185.2
[M+K]+ 434.04910 179.3
[M+H-H2O]+ 378.08320 171.5
[M+HCOO]- 440.08414 180.0
[M+CH3COO]- 454.09979 214.9
[M+Na-2H]- 416.06061 179.2
[M]+ 395.08539 173.7
[M]- 395.08649 173.7
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.