CID 75039120

N'-hydroxysaxitoxin

Structural Information

Molecular Formula
C10H17N7O5
SMILES
C1CN2C(=NC(C3C2(C1(O)O)NC(=N3)N)COC(=O)NO)N
InChI
InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(18)16-21)13-7(12)17-2-1-9(19,20)10(5,17)15-6/h4-5,19-21H,1-3H2,(H2,12,13)(H,16,18)(H3,11,14,15)
InChIKey
AGUPJSLCNZPQMF-UHFFFAOYSA-N
Compound name
(2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl)methyl N-hydroxycarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.12912 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.13640 161.7
[M+Na]+ 338.11834 168.4
[M-H]- 314.12184 158.1
[M+NH4]+ 333.16294 176.1
[M+K]+ 354.09228 166.0
[M+H-H2O]+ 298.12638 156.0
[M+HCOO]- 360.12732 174.1
[M+CH3COO]- 374.14297 202.5
[M+Na-2H]- 336.10379 165.5
[M]+ 315.12857 156.6
[M]- 315.12967 156.6
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.