CID 137333918

D-cellotrionate

Structural Information

Molecular Formula
C18H32O17
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]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)CO)O)O)O)O
InChI
InChI=1S/C18H32O17/c19-1-4(22)14(9(25)11(27)16(30)31)34-18-13(29)10(26)15(6(3-21)33-18)35-17-12(28)8(24)7(23)5(2-20)32-17/h4-15,17-29H,1-3H2,(H,30,31)/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,17+,18+/m1/s1
InChIKey
YFLYSNSGNLXMJW-REIOPUSASA-N
Compound name
(2R,3R,4R,5R)-4-[(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-2,3,5,6-tetrahydroxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.16394 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.17122 212.2
[M+Na]+ 543.15316 213.4
[M+NH4]+ 538.19776 212.7
[M+K]+ 559.12710 216.1
[M-H]- 519.15666 205.3
[M+Na-2H]- 541.13861 231.5
[M]+ 520.16339 210.5
[M]- 520.16449 210.5
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.