CID 86289886

(8r)-8-{[3,6-dideoxy-4-o-(4-hydroxybenzoyl)-alpha-l-arabino-hexopyranosyl]oxy}nonanoic acid

Structural Information

Molecular Formula
C22H32O8
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC(=O)O)O)OC(=O)C2=CC=C(C=C2)O
InChI
InChI=1S/C22H32O8/c1-14(7-5-3-4-6-8-20(25)26)28-22-18(24)13-19(15(2)29-22)30-21(27)16-9-11-17(23)12-10-16/h9-12,14-15,18-19,22-24H,3-8,13H2,1-2H3,(H,25,26)/t14-,15+,18-,19-,22-/m1/s1
InChIKey
QPIALCPOHJUWED-PVIPAOTJSA-N
Compound name
(8R)-8-[(2R,3R,5R,6S)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

424.20972 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.21700 201.1
[M+Na]+ 447.19894 202.3
[M-H]- 423.20244 202.9
[M+NH4]+ 442.24354 207.1
[M+K]+ 463.17288 201.6
[M+H-H2O]+ 407.20698 192.8
[M+HCOO]- 469.20792 211.8
[M+CH3COO]- 483.22357 222.8
[M+Na-2H]- 445.18439 196.1
[M]+ 424.20917 203.7
[M]- 424.21027 203.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.