CID 14282017

Neokestose

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

13
References

27
Patents

504.16904 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.176316 205.6
[M+Na]+ 527.158258 206.1
[M-H]- 503.161764 200.5
[M+NH4]+ 522.202863 205.4
[M+K]+ 543.132198 212.6
[M+H-H2O]+ 487.166300 198.8
[M+HCOO]- 549.167241 207.9
[M+CH3COO]- 563.182891 212.6
[M+Na-2H]- 525.143706 221.7
[M]+ 504.16849142 198.3
[M]- 504.16958858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.