CID 108880

Glucoheptonolactone

Structural Information

Molecular Formula
C7H12O7
SMILES
C([C@H]([C@H]([C@H]1[C@H](C(C(=O)O1)O)O)O)O)O
InChI
InChI=1S/C7H12O7/c8-1-2(9)3(10)6-4(11)5(12)7(13)14-6/h2-6,8-12H,1H2/t2-,3-,4+,5?,6+/m1/s1
InChIKey
VIVCRCODGMFTFY-JPRIQSOUSA-N
Compound name
(4S,5S)-3,4-dihydroxy-5-[(1R,2R)-1,2,3-trihydroxypropyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

731
Patents

208.0583 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.06558 142.2
[M+Na]+ 231.04752 147.3
[M+NH4]+ 226.09212 145.7
[M+K]+ 247.02146 150.2
[M-H]- 207.05102 138.7
[M+Na-2H]- 229.03297 139.4
[M]+ 208.05775 141.1
[M]- 208.05885 141.1
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