CID 449437

D-cellotriono-1,5-lactone

Structural Information

Molecular Formula
C18H30O16
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC(=O)[C@@H]([C@H]3O)O)CO)CO)O)O)O)O
InChI
InChI=1S/C18H30O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-15,17-28H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,17+,18+/m1/s1
InChIKey
OJYJVXIGXVWXKV-REIOPUSASA-N
Compound name
(3R,4R,5S,6R)-5-[(2S,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-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.15338 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.16066 211.9
[M+Na]+ 525.14260 211.0
[M-H]- 501.14610 203.5
[M+NH4]+ 520.18720 210.6
[M+K]+ 541.11654 211.5
[M+H-H2O]+ 485.15064 205.9
[M+HCOO]- 547.15158 213.1
[M+CH3COO]- 561.16723 233.7
[M+Na-2H]- 523.12805 235.1
[M]+ 502.15283 206.9
[M]- 502.15393 206.9
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

No patent data available for this compound.