CID 146684918

11-hydroxydecarbamoylsaxitoxin

Structural Information

Molecular Formula
C9H16N6O4
SMILES
C1C(C([C@@]23N1C(=N[C@H]([C@@H]2N=C(N3)N)CO)N)(O)O)O
InChI
InChI=1S/C9H16N6O4/c10-6-13-5-3(2-16)12-7(11)15-1-4(17)9(18,19)8(5,15)14-6/h3-5,16-19H,1-2H2,(H2,11,12)(H3,10,13,14)/t3-,4?,5-,8-/m0/s1
InChIKey
VPQKXWCXDNGXQB-LIIKNNTCSA-N
Compound name
(3aS,4R,10aS)-2,6-diamino-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-9,10,10-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.1233 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.13058 157.1
[M+Na]+ 295.11252 165.9
[M-H]- 271.11602 152.4
[M+NH4]+ 290.15712 173.4
[M+K]+ 311.08646 161.7
[M+H-H2O]+ 255.12056 152.1
[M+HCOO]- 317.12150 167.8
[M+CH3COO]- 331.13715 165.9
[M+Na-2H]- 293.09797 159.7
[M]+ 272.12275 151.0
[M]- 272.12385 151.0
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.