CID 154699617

Ns00117373

Structural Information

Molecular Formula
C16H22O7
SMILES
CC(C)(C)C1=CC=C(C=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C16H22O7/c1-16(2,3)8-4-6-9(7-5-8)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h4-7,10-13,15,17-19H,1-3H3,(H,20,21)/t10-,11-,12+,13-,15?/m0/s1
InChIKey
GOIPNXCDBCWGIA-HXMBFPRCSA-N
Compound name
(2S,3S,4S,5R)-6-(4-tert-butylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.13657 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.14385 173.1
[M+Na]+ 349.12579 181.8
[M+NH4]+ 344.17039 177.0
[M+K]+ 365.09973 180.7
[M-H]- 325.12929 173.5
[M+Na-2H]- 347.11124 174.1
[M]+ 326.13602 174.1
[M]- 326.13712 174.1
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.