CID 440080

1-kestose

Structural Information

Molecular Formula
C18H32O16
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O
InChI
InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1
InChIKey
VAWYEUIPHLMNNF-OESPXIITSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

73
References

1677
Patents

504.16904 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.17632 205.6
[M+Na]+ 527.15826 206.1
[M-H]- 503.16176 200.5
[M+NH4]+ 522.20286 205.4
[M+K]+ 543.13220 212.6
[M+H-H2O]+ 487.16630 198.8
[M+HCOO]- 549.16724 207.9
[M+CH3COO]- 563.18289 212.6
[M+Na-2H]- 525.14371 221.7
[M]+ 504.16849 198.3
[M]- 504.16959 198.3
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