CID 20055628

Schembl10631231

Structural Information

Molecular Formula
C9H14O6
SMILES
C1[C@@H]2[C@H]([C@H]3[C@H](COCO3)OCO2)OCO1
InChI
InChI=1S/C9H14O6/c1-6-8(14-3-10-1)9-7(13-5-12-6)2-11-4-15-9/h6-9H,1-5H2/t6-,7+,8-,9-/m1/s1
InChIKey
QQQVHHWRMWBKNS-BZNPZCIMSA-N
Compound name
(1R,2R,7R,11S)-3,5,8,10,13,15-hexaoxatricyclo[9.4.0.02,7]pentadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

218.07904 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.086316 137.1
[M+Na]+ 241.068258 140.0
[M-H]- 217.071764 145.4
[M+NH4]+ 236.112863 147.8
[M+K]+ 257.042198 148.7
[M+H-H2O]+ 201.076300 132.6
[M+HCOO]- 263.077241 146.5
[M+CH3COO]- 277.092891 148.3
[M+Na-2H]- 239.053706 147.7
[M]+ 218.07849142 134.3
[M]- 218.07958858 134.3
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

patents stripe