CID 54597714

Decarbamoyl-alpha-dihydrosaxitoxin

Structural Information

Molecular Formula
C9H16N6O2
SMILES
C1CN2C(=N[C@H]([C@H]3[C@]2([C@@H]1O)NC(=N3)N)CO)N
InChI
InChI=1S/C9H16N6O2/c10-7-13-6-4(3-16)12-8(11)15-2-1-5(17)9(6,15)14-7/h4-6,16-17H,1-3H2,(H2,11,12)(H3,10,13,14)/t4-,5+,6-,9+/m0/s1
InChIKey
AIOWIOMRQZYDEM-SOVPELCUSA-N
Compound name
(3aS,4R,10R,10aS)-2,6-diamino-4-(hydroxymethyl)-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

240.13347 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.14075 152.0
[M+Na]+ 263.12269 160.2
[M-H]- 239.12619 149.1
[M+NH4]+ 258.16729 168.8
[M+K]+ 279.09663 155.8
[M+H-H2O]+ 223.13073 145.1
[M+HCOO]- 285.13167 165.4
[M+CH3COO]- 299.14732 161.6
[M+Na-2H]- 261.10814 154.0
[M]+ 240.13292 145.4
[M]- 240.13402 145.4
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.