CID 21117969

Decarbamoylsaxitoxin

Structural Information

Molecular Formula
C9H16N6O3
SMILES
C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)CO)N
InChI
InChI=1S/C9H16N6O3/c10-6-13-5-4(3-16)12-7(11)15-2-1-8(17,18)9(5,15)14-6/h4-5,16-18H,1-3H2,(H2,11,12)(H3,10,13,14)/t4-,5-,9-/m0/s1
InChIKey
VRRIYZJUSNMZMP-PJPYAQQDSA-N
Compound name
(3aS,4R,10aS)-2,6-diamino-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

24
References

285
Patents

256.1284 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.13568 153.6
[M+Na]+ 279.11762 162.2
[M-H]- 255.12112 149.8
[M+NH4]+ 274.16222 171.0
[M+K]+ 295.09156 158.0
[M+H-H2O]+ 239.12566 147.8
[M+HCOO]- 301.12660 165.7
[M+CH3COO]- 315.14225 162.9
[M+Na-2H]- 277.10307 156.9
[M]+ 256.12785 147.3
[M]- 256.12895 147.3
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