CID 146684917

12,12-dideoxydecarbamoylsaxitoxin

Structural Information

Molecular Formula
C9H16N6O
SMILES
C1C[C@]23[C@H]([C@@H](N=C(N2C1)N)CO)N=C(N3)N
InChI
InChI=1S/C9H16N6O/c10-7-13-6-5(4-16)12-8(11)15-3-1-2-9(6,15)14-7/h5-6,16H,1-4H2,(H2,11,12)(H3,10,13,14)/t5-,6-,9+/m0/s1
InChIKey
JFYZIJPKLXIKLJ-ATVXKPNKSA-N
Compound name
[(3aS,4R,10aR)-2,6-diamino-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.13857 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.14585 148.3
[M+Na]+ 247.12779 156.2
[M-H]- 223.13129 146.3
[M+NH4]+ 242.17239 166.2
[M+K]+ 263.10173 152.0
[M+H-H2O]+ 207.13583 140.7
[M+HCOO]- 269.13677 163.1
[M+CH3COO]- 283.15242 158.3
[M+Na-2H]- 245.11324 151.1
[M]+ 224.13802 141.6
[M]- 224.13912 141.6
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.