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

1
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

patents stripe