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
3
Annotation Hits

0
References

560
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 141.3
[M+Na]+ 231.04752 146.9
[M-H]- 207.05102 138.9
[M+NH4]+ 226.09212 156.9
[M+K]+ 247.02146 146.7
[M+H-H2O]+ 191.05556 137.1
[M+HCOO]- 253.05650 155.2
[M+CH3COO]- 267.07215 173.9
[M+Na-2H]- 229.03297 140.8
[M]+ 208.05775 138.8
[M]- 208.05885 138.8
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