CID 21119311

Decarbamoylneosaxitoxin

Structural Information

Molecular Formula
C9H16N6O4
SMILES
C1CN2C(=N)N([C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)CO)O
InChI
InChI=1S/C9H16N6O4/c10-6-12-5-4(3-16)15(19)7(11)14-2-1-8(17,18)9(5,14)13-6/h4-5,11,16-19H,1-3H2,(H3,10,12,13)/t4-,5-,9-/m0/s1
InChIKey
KUMXVBFFVVLQFX-PJPYAQQDSA-N
Compound name
(3aS,4R,10aS)-2-amino-5-hydroxy-4-(hydroxymethyl)-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

24
Patents

272.1233 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.13058 157.9
[M+Na]+ 295.11252 165.9
[M-H]- 271.11602 153.1
[M+NH4]+ 290.15712 174.1
[M+K]+ 311.08646 161.5
[M+H-H2O]+ 255.12056 152.8
[M+HCOO]- 317.12150 167.8
[M+CH3COO]- 331.13715 166.3
[M+Na-2H]- 293.09797 160.4
[M]+ 272.12275 150.5
[M]- 272.12385 150.5
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