CID 202777

Diacetylanhydrotetrodotoxin

Structural Information

Molecular Formula
C15H19N3O9
SMILES
CC(=O)OC[C@]1([C@H]2[C@H](C34[C@H]5[C@](O2)(OC1C3C(O5)N=C(N4)N)O)O)OC(=O)C
InChI
InChI=1S/C15H19N3O9/c1-4(19)23-3-13(25-5(2)20)8-6-10-17-12(16)18-14(6)7(21)9(13)27-15(22,26-8)11(14)24-10/h6-11,21-22H,3H2,1-2H3,(H3,16,17,18)/t6?,7-,8?,9-,10?,11+,13+,14?,15-/m1/s1
InChIKey
WNFMBRACPHYMJX-JAIQPURXSA-N
Compound name
[(2S,3R,4S,11S,12R)-2-acetyloxy-7-amino-4,12-dihydroxy-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-en-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.11212 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.11940 182.3
[M+Na]+ 408.10134 186.4
[M+NH4]+ 403.14594 190.6
[M+K]+ 424.07528 183.0
[M-H]- 384.10484 178.9
[M+Na-2H]- 406.08679 173.9
[M]+ 385.11157 181.8
[M]- 385.11267 181.8
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

No patent data available for this compound.