CID 146683903

12alpha-deoxy-deoxysaxitoxin

Structural Information

Molecular Formula
C9H16N6O
SMILES
C[C@H]1[C@H]2[C@]3([C@H](CCN3C(=N1)N)O)NC(=N2)N
InChI
InChI=1S/C9H16N6O/c1-4-6-9(14-7(10)13-6)5(16)2-3-15(9)8(11)12-4/h4-6,16H,2-3H2,1H3,(H2,11,12)(H3,10,13,14)/t4-,5-,6-,9+/m0/s1
InChIKey
QREWPEMPVQOBAA-WWSLTDMBSA-N
Compound name
(3aS,4S,10S,10aS)-2,6-diamino-4-methyl-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-10-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.13857 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.14585 149.7
[M+Na]+ 247.12779 158.5
[M-H]- 223.13129 148.1
[M+NH4]+ 242.17239 168.0
[M+K]+ 263.10173 154.3
[M+H-H2O]+ 207.13583 142.5
[M+HCOO]- 269.13677 164.4
[M+CH3COO]- 283.15242 160.0
[M+Na-2H]- 245.11324 151.7
[M]+ 224.13802 143.4
[M]- 224.13912 143.4
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.