CID 12314096

Periplanetin

Structural Information

Molecular Formula
C13H16O7
SMILES
C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(17)13(19-8)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10+,11-,13+/m1/s1
InChIKey
LVFCLUMIBMHAFL-HMUNZLOLSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

21
Patents

284.0896 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.09688 160.7
[M+Na]+ 307.07882 166.0
[M-H]- 283.08232 162.8
[M+NH4]+ 302.12342 172.3
[M+K]+ 323.05276 164.9
[M+H-H2O]+ 267.08686 154.0
[M+HCOO]- 329.08780 174.6
[M+CH3COO]- 343.10345 190.4
[M+Na-2H]- 305.06427 161.8
[M]+ 284.08905 158.9
[M]- 284.09015 158.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe