CID 21349584

Schembl7729916

Structural Information

Molecular Formula
C15H20O8
SMILES
CCCOC1=CC=C(C=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C15H20O8/c1-2-7-21-8-3-5-9(6-4-8)22-15-12(18)10(16)11(17)13(23-15)14(19)20/h3-6,10-13,15-18H,2,7H2,1H3,(H,19,20)/t10-,11-,12+,13-,15?/m0/s1
InChIKey
KSNISIWYBBWYNC-HXMBFPRCSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propoxyphenoxy)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

328.1158 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.12308 171.4
[M+Na]+ 351.10502 176.3
[M-H]- 327.10852 173.4
[M+NH4]+ 346.14962 181.2
[M+K]+ 367.07896 175.7
[M+H-H2O]+ 311.11306 164.3
[M+HCOO]- 373.11400 184.8
[M+CH3COO]- 387.12965 200.8
[M+Na-2H]- 349.09047 171.1
[M]+ 328.11525 172.3
[M]- 328.11635 172.3
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

patents stripe