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
2
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]+ 313.128176 169.5
[M+Na]+ 335.110118 174.6
[M-H]- 311.113624 171.5
[M+NH4]+ 330.154723 180.1
[M+K]+ 351.084058 173.2
[M+H-H2O]+ 295.118160 162.6
[M+HCOO]- 357.119101 182.6
[M+CH3COO]- 371.134751 198.4
[M+Na-2H]- 333.095566 168.9
[M]+ 312.12035142 168.8
[M]- 312.12144858 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.