CID 86289771

5-[(3,6-dideoxy-alpha-l-arabino-hexopyranosyl)oxy]pentanoic acid

Structural Information

Molecular Formula
C11H20O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC(=O)O)O)O
InChI
InChI=1S/C11H20O6/c1-7-8(12)6-9(13)11(17-7)16-5-3-2-4-10(14)15/h7-9,11-13H,2-6H2,1H3,(H,14,15)/t7-,8+,9+,11+/m0/s1
InChIKey
RGLRYSHQCRBEIV-YSSBGUOXSA-N
Compound name
5-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

248.12599 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.133266 155.4
[M+Na]+ 271.115208 159.9
[M-H]- 247.118714 154.9
[M+NH4]+ 266.159813 169.3
[M+K]+ 287.089148 159.6
[M+H-H2O]+ 231.123250 149.7
[M+HCOO]- 293.124191 169.8
[M+CH3COO]- 307.139841 187.4
[M+Na-2H]- 269.100656 156.1
[M]+ 248.12544142 155.3
[M]- 248.12653858 155.3
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