CID 185938

(2s,3s,4s,5r,6s)-6-[2-(2-ethylhexoxycarbonyl)benzoyl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid

Structural Information

Molecular Formula
C22H30O10
SMILES
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C22H30O10/c1-3-5-8-12(4-2)11-30-20(28)13-9-6-7-10-14(13)21(29)32-22-17(25)15(23)16(24)18(31-22)19(26)27/h6-7,9-10,12,15-18,22-25H,3-5,8,11H2,1-2H3,(H,26,27)/t12?,15-,16-,17+,18-,22-/m0/s1
InChIKey
UDJLVIABEVCMKC-OUTMRZRFSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-(2-ethylhexoxycarbonyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

454.1839 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.19118 203.8
[M+Na]+ 477.17312 209.0
[M+NH4]+ 472.21772 204.0
[M+K]+ 493.14706 209.4
[M-H]- 453.17662 201.7
[M+Na-2H]- 475.15857 200.8
[M]+ 454.18335 203.1
[M]- 454.18445 203.1
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.