CID 162104

Trehalulose

Structural Information

Molecular Formula
C12H22O11
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O
InChI
InChI=1S/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4,6-15,17-21H,1-3H2/t4-,6-,7-,8-,9-,10+,11-,12+/m1/s1
InChIKey
NMELTECMHKKXLF-DGQJZECASA-N
Compound name
(3S,4R,5R)-3,4,5,6-tetrahydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

33
References

159
Patents

342.1162 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.12348 171.4
[M+Na]+ 365.10542 172.2
[M-H]- 341.10892 164.0
[M+NH4]+ 360.15002 177.2
[M+K]+ 381.07936 173.5
[M+H-H2O]+ 325.11346 165.4
[M+HCOO]- 387.11440 175.8
[M+CH3COO]- 401.13005 197.9
[M+Na-2H]- 363.09087 165.9
[M]+ 342.11565 168.5
[M]- 342.11675 168.5
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

No patent data available for this compound.