CID 154699628

Ns00117382

Structural Information

Molecular Formula
C17H22O9
SMILES
CCCCOC(=O)C1=CC=C(C=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C17H22O9/c1-2-3-8-24-16(23)9-4-6-10(7-5-9)25-17-13(20)11(18)12(19)14(26-17)15(21)22/h4-7,11-14,17-20H,2-3,8H2,1H3,(H,21,22)/t11-,12-,13+,14-,17?/m0/s1
InChIKey
GZCNKLAIZRKKTB-CLDVFSPQSA-N
Compound name
(2S,3S,4S,5R)-6-(4-butoxycarbonylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.12637 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.13365 181.1
[M+Na]+ 393.11559 184.9
[M-H]- 369.11909 182.8
[M+NH4]+ 388.16019 188.9
[M+K]+ 409.08953 184.8
[M+H-H2O]+ 353.12363 173.6
[M+HCOO]- 415.12457 193.2
[M+CH3COO]- 429.14022 209.0
[M+Na-2H]- 391.10104 178.9
[M]+ 370.12582 182.7
[M]- 370.12692 182.7
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.