CID 154699781

Ns00117515

Structural Information

Molecular Formula
C15H20O7
SMILES
CCCC1=CC=C(C=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C15H20O7/c1-2-3-8-4-6-9(7-5-8)21-15-12(18)10(16)11(17)13(22-15)14(19)20/h4-7,10-13,15-18H,2-3H2,1H3,(H,19,20)/t10-,11-,12+,13-,15?/m0/s1
InChIKey
LZQQIZJNVCGDPN-HXMBFPRCSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propylphenoxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.1209 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12818 169.5
[M+Na]+ 335.11012 174.6
[M-H]- 311.11362 171.5
[M+NH4]+ 330.15472 180.1
[M+K]+ 351.08406 173.2
[M+H-H2O]+ 295.11816 162.6
[M+HCOO]- 357.11910 182.6
[M+CH3COO]- 371.13475 198.4
[M+Na-2H]- 333.09557 168.9
[M]+ 312.12035 168.8
[M]- 312.12145 168.8
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.