CID 98051255

Ns00094885

Structural Information

Molecular Formula
C16H28O4
SMILES
CCCCCC[C@H]1[C@@H]2CC[C@@H]3[C@@H](CC[C@@H]([C@@]3(O2)O1)O)O
InChI
InChI=1S/C16H28O4/c1-2-3-4-5-6-13-14-9-7-11-12(17)8-10-15(18)16(11,19-13)20-14/h11-15,17-18H,2-10H2,1H3/t11-,12-,13+,14+,15+,16-/m1/s1
InChIKey
GBDGOAVPCDIMFE-VTMBPIDISA-N
Compound name
(1R,2S,5R,6R,9S,10S)-10-hexyl-11,12-dioxatricyclo[7.2.1.01,6]dodecane-2,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.19876 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.206036 168.6
[M+Na]+ 307.187978 172.3
[M-H]- 283.191484 170.0
[M+NH4]+ 302.232583 186.5
[M+K]+ 323.161918 170.7
[M+H-H2O]+ 267.196020 163.8
[M+HCOO]- 329.196961 178.1
[M+CH3COO]- 343.212611 197.4
[M+Na-2H]- 305.173426 171.2
[M]+ 284.19821142 167.3
[M]- 284.19930858 167.3
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

No patent data available for this compound.