CID 56947150

Saxitoxin

Structural Information

Molecular Formula
C10H17N7O4
SMILES
C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)COC(=O)N)N
InChI
InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1
InChIKey
RPQXVSUAYFXFJA-HGRQIUPRSA-N
Compound name
[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1447
References

6154
Patents

299.13422 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.14150 158.4
[M+Na]+ 322.12344 161.5
[M+NH4]+ 317.16804 163.8
[M+K]+ 338.09738 162.4
[M-H]- 298.12694 155.2
[M+Na-2H]- 320.10889 159.0
[M]+ 299.13367 157.1
[M]- 299.13477 157.1
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