CID 202199

Desoxytetrodotoxin

Structural Information

Molecular Formula
C11H17N3O7
SMILES
C1[C@H]2C3C(C4C(C2(C(C(O3)(O4)O)(CO)O)NC(=N1)N)O)O
InChI
InChI=1S/C11H17N3O7/c12-8-13-1-3-5-4(16)6-7(17)10(3,14-8)9(18,2-15)11(19,20-5)21-6/h3-7,15-19H,1-2H2,(H3,12,13,14)/t3-,4?,5?,6?,7?,9?,10?,11?/m0/s1
InChIKey
COVOMQKTVSVWBZ-CJCGOCGYSA-N
Compound name
(6R)-3-amino-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

128
Patents

303.10666 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.11394 168.1
[M+Na]+ 326.09588 173.3
[M-H]- 302.09938 157.9
[M+NH4]+ 321.14048 184.7
[M+K]+ 342.06982 172.7
[M+H-H2O]+ 286.10392 161.3
[M+HCOO]- 348.10486 162.9
[M+CH3COO]- 362.12051 173.5
[M+Na-2H]- 324.08133 180.2
[M]+ 303.10611 168.7
[M]- 303.10721 168.7
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