CID 202198

4-ethoxytetrodotoxin

Structural Information

Molecular Formula
C13H21N3O8
SMILES
CCOC1C2C3C(C4C(C2(C(C(O3)(O4)O)(CO)O)NC(=N1)N)O)O
InChI
InChI=1S/C13H21N3O8/c1-2-22-9-4-6-5(18)7-8(19)12(4,16-10(14)15-9)11(20,3-17)13(21,23-6)24-7/h4-9,17-21H,2-3H2,1H3,(H3,14,15,16)
InChIKey
ZBBDZQZEBJCIRR-UHFFFAOYSA-N
Compound name
3-amino-5-ethoxy-13-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-9,12,13,14-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.13287 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.14015 179.5
[M+Na]+ 370.12209 184.2
[M-H]- 346.12559 169.1
[M+NH4]+ 365.16669 194.4
[M+K]+ 386.09603 184.3
[M+H-H2O]+ 330.13013 172.6
[M+HCOO]- 392.13107 173.5
[M+CH3COO]- 406.14672 184.1
[M+Na-2H]- 368.10754 190.5
[M]+ 347.13232 182.4
[M]- 347.13342 182.4
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