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 210.9
[M+Na]+ 543.15316 208.7
[M-H]- 519.15666 206.3
[M+NH4]+ 538.19776 210.2
[M+K]+ 559.12710 208.5
[M+H-H2O]+ 503.16120 200.6
[M+HCOO]- 565.16214 212.6
[M+CH3COO]- 579.17779 233.6
[M+Na-2H]- 541.13861 235.2
[M]+ 520.16339 212.7
[M]- 520.16449 212.7
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.