CID 12292879

Einecs 251-691-2

Structural Information

Molecular Formula
C12H18O5
SMILES
C1CC[C@]23[C@](C1)(O[C@@]4(O2)CCCC[C@@]4(O3)O)O
InChI
InChI=1S/C12H18O5/c13-9-5-1-3-7-11(9)16-10(14)6-2-4-8-12(10,15-9)17-11/h13-14H,1-8H2/t9-,10-,11+,12+/m0/s1
InChIKey
IODJLIUJWUFTIH-NNYUYHANSA-N
Compound name
(1R,3S,8R,10S)-2,9,15-trioxatetracyclo[6.6.1.01,10.03,8]pentadecane-3,10-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.11542 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.122696 148.1
[M+Na]+ 265.104638 154.4
[M-H]- 241.108144 152.4
[M+NH4]+ 260.149243 173.4
[M+K]+ 281.078578 154.7
[M+H-H2O]+ 225.112680 144.8
[M+HCOO]- 287.113621 157.6
[M+CH3COO]- 301.129271 159.6
[M+Na-2H]- 263.090086 157.4
[M]+ 242.11487142 146.3
[M]- 242.11596858 146.3
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.