CID 165362817

5,6,11-trideoxy-tetrodotoxin

Structural Information

Molecular Formula
C11H17N3O5
SMILES
C[C@@H]1C[C@@H]2[C@H](N=C(N[C@]23[C@@H](C(=O)O[C@H]1C3O)O)N)O
InChI
InChI=1S/C11H17N3O5/c1-3-2-4-8(17)13-10(12)14-11(4)6(15)5(3)19-9(18)7(11)16/h3-8,15-17H,2H2,1H3,(H3,12,13,14)/t3-,4-,5-,6?,7-,8-,11-/m1/s1
InChIKey
XKPWNEDMIHIMHY-RZGYWKGGSA-N
Compound name
(1R,5R,6S,8R,9R,12S)-3-amino-5,12,13-trihydroxy-8-methyl-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridec-3-en-11-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

271.11682 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.12410 163.0
[M+Na]+ 294.10604 170.1
[M-H]- 270.10954 159.7
[M+NH4]+ 289.15064 176.8
[M+K]+ 310.07998 167.3
[M+H-H2O]+ 254.11408 156.9
[M+HCOO]- 316.11502 169.4
[M+CH3COO]- 330.13067 194.8
[M+Na-2H]- 292.09149 166.5
[M]+ 271.11627 157.0
[M]- 271.11737 157.0
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

patents stripe