CID 5461037

Evalose

Structural Information

Molecular Formula
C7H14O5
SMILES
C[C@H]([C@H]([C@@](C)([C@@H](C=O)O)O)O)O
InChI
InChI=1S/C7H14O5/c1-4(9)6(11)7(2,12)5(10)3-8/h3-6,9-12H,1-2H3/t4-,5-,6-,7-/m1/s1
InChIKey
AWWDAEYRNORHRF-DBRKOABJSA-N
Compound name
(2S,3S,4R,5R)-2,3,4,5-tetrahydroxy-3-methylhexanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

251
Patents

178.08412 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.09140 138.5
[M+Na]+ 201.07334 143.4
[M-H]- 177.07684 133.3
[M+NH4]+ 196.11794 155.6
[M+K]+ 217.04728 143.1
[M+H-H2O]+ 161.08138 134.8
[M+HCOO]- 223.08232 152.8
[M+CH3COO]- 237.09797 172.3
[M+Na-2H]- 199.05879 140.1
[M]+ 178.08357 136.6
[M]- 178.08467 136.6
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