CID 440907

Pr toxin

Structural Information

Molecular Formula
C17H20O6
SMILES
C[C@H]1[C@H]([C@@H]2[C@@H](O2)C3=CC(=O)[C@@]4(C[C@]13C)[C@@](O4)(C)C=O)OC(=O)C
InChI
InChI=1S/C17H20O6/c1-8-12(21-9(2)19)14-13(22-14)10-5-11(20)17(6-15(8,10)3)16(4,7-18)23-17/h5,7-8,12-14H,6H2,1-4H3/t8-,12+,13-,14+,15+,16+,17-/m0/s1
InChIKey
GSPFUBNBRPVALJ-VIEAGMIOSA-N
Compound name
[(1aR,2R,3R,3'S,3aR,5R,7bS)-3'-formyl-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

39
References

141
Patents

320.12598 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.13326 183.5
[M+Na]+ 343.11520 193.0
[M-H]- 319.11870 192.2
[M+NH4]+ 338.15980 192.3
[M+K]+ 359.08914 196.1
[M+H-H2O]+ 303.12324 180.3
[M+HCOO]- 365.12418 191.8
[M+CH3COO]- 379.13983 217.3
[M+Na-2H]- 341.10065 187.2
[M]+ 320.12543 194.0
[M]- 320.12653 194.0
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.