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

1
Patents

271.11682 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.124096 163.0
[M+Na]+ 294.106038 170.1
[M-H]- 270.109544 159.7
[M+NH4]+ 289.150643 176.8
[M+K]+ 310.079978 167.3
[M+H-H2O]+ 254.114080 156.9
[M+HCOO]- 316.115021 169.4
[M+CH3COO]- 330.130671 194.8
[M+Na-2H]- 292.091486 166.5
[M]+ 271.11627142 157.0
[M]- 271.11736858 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