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
2
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]+ 371.133646 181.1
[M+Na]+ 393.115588 184.9
[M-H]- 369.119094 182.8
[M+NH4]+ 388.160193 188.9
[M+K]+ 409.089528 184.8
[M+H-H2O]+ 353.123630 173.6
[M+HCOO]- 415.124571 193.2
[M+CH3COO]- 429.140221 209.0
[M+Na-2H]- 391.101036 178.9
[M]+ 370.12582142 182.7
[M]- 370.12691858 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.