CID 119054

Conduritol b epoxide

Structural Information

Molecular Formula
C6H10O5
SMILES
[C@@H]1([C@@H]([C@H]([C@H]2[C@@H]([C@@H]1O)O2)O)O)O
InChI
InChI=1S/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H/t1-,2-,3+,4+,5-,6+/m0/s1
InChIKey
ZHMWOVGZCINIHW-FTYOSCRSSA-N
Compound name
(1R,2R,3S,4S,5R,6S)-7-oxabicyclo[4.1.0]heptane-2,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

111
References

538
Patents

162.05283 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.06011 127.9
[M+Na]+ 185.04205 138.4
[M-H]- 161.04555 129.6
[M+NH4]+ 180.08665 141.8
[M+K]+ 201.01599 135.7
[M+H-H2O]+ 145.05009 123.8
[M+HCOO]- 207.05103 142.9
[M+CH3COO]- 221.06668 172.9
[M+Na-2H]- 183.02750 133.6
[M]+ 162.05228 129.1
[M]- 162.05338 129.1
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