CID 99211

Cellobionolactone

Structural Information

Molecular Formula
C12H20O11
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)O)O)O)O
InChI
InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-10,12-19H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1
InChIKey
FSICMNGKCHFHGP-ZNLUKOTNSA-N
Compound name
(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

683
Patents

340.10056 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.107836 172.5
[M+Na]+ 363.089778 176.5
[M-H]- 339.093284 171.2
[M+NH4]+ 358.134383 178.6
[M+K]+ 379.063718 177.3
[M+H-H2O]+ 323.097820 166.1
[M+HCOO]- 385.098761 178.2
[M+CH3COO]- 399.114411 199.9
[M+Na-2H]- 361.075226 170.3
[M]+ 340.10001142 170.0
[M]- 340.10110858 170.0
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.