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 175.9
[M+Na]+ 408.10134 179.4
[M-H]- 384.10484 169.9
[M+NH4]+ 403.14594 191.4
[M+K]+ 424.07528 181.9
[M+H-H2O]+ 368.10938 168.7
[M+HCOO]- 430.11032 171.3
[M+CH3COO]- 444.12597 181.6
[M+Na-2H]- 406.08679 185.3
[M]+ 385.11157 183.0
[M]- 385.11267 183.0
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

No patent data available for this compound.