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 203.2
[M+Na]+ 477.17312 204.3
[M-H]- 453.17662 204.0
[M+NH4]+ 472.21772 207.2
[M+K]+ 493.14706 204.9
[M+H-H2O]+ 437.18116 195.2
[M+HCOO]- 499.18210 212.0
[M+CH3COO]- 513.19775 226.9
[M+Na-2H]- 475.15857 196.6
[M]+ 454.18335 206.0
[M]- 454.18445 206.0
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.