CID 101630837

Decarbamoyloxysaxitoxin

Structural Information

Molecular Formula
C9H16N6O2
SMILES
C[C@H]1[C@H]2[C@]3(C(CCN3C(=N1)N)(O)O)NC(=N2)N
InChI
InChI=1S/C9H16N6O2/c1-4-5-9(14-6(10)13-5)8(16,17)2-3-15(9)7(11)12-4/h4-5,16-17H,2-3H2,1H3,(H2,11,12)(H3,10,13,14)/t4-,5-,9-/m0/s1
InChIKey
ICEQSJLPASDDEC-PJPYAQQDSA-N
Compound name
(3aS,4S,10aS)-2,6-diamino-4-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

240.13347 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.14075 151.2
[M+Na]+ 263.12269 160.5
[M-H]- 239.12619 148.7
[M+NH4]+ 258.16729 170.1
[M+K]+ 279.09663 156.3
[M+H-H2O]+ 223.13073 145.1
[M+HCOO]- 285.13167 164.7
[M+CH3COO]- 299.14732 161.3
[M+Na-2H]- 261.10814 154.5
[M]+ 240.13292 145.1
[M]- 240.13402 145.1
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.