CID 78481

Anhydroenneaheptitol

Structural Information

Molecular Formula
C9H18O6
SMILES
C1C(C(C(CO1)(CO)CO)O)(CO)CO
InChI
InChI=1S/C9H18O6/c10-1-8(2-11)5-15-6-9(3-12,4-13)7(8)14/h7,10-14H,1-6H2
InChIKey
LCOOMOSZMKFHOC-UHFFFAOYSA-N
Compound name
3,3,5,5-tetrakis(hydroxymethyl)oxan-4-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

365
Patents

222.11034 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.117616 147.8
[M+Na]+ 245.099558 153.4
[M-H]- 221.103064 145.1
[M+NH4]+ 240.144163 165.3
[M+K]+ 261.073498 152.4
[M+H-H2O]+ 205.107600 144.8
[M+HCOO]- 267.108541 160.6
[M+CH3COO]- 281.124191 174.8
[M+Na-2H]- 243.085006 153.3
[M]+ 222.10979142 145.4
[M]- 222.11088858 145.4
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