CID 86289656

Ascr#7

Structural Information

Molecular Formula
C13H22O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CC/C=C/C(=O)O)O)O
InChI
InChI=1S/C13H22O6/c1-8(5-3-4-6-12(16)17)18-13-11(15)7-10(14)9(2)19-13/h4,6,8-11,13-15H,3,5,7H2,1-2H3,(H,16,17)/b6-4+/t8-,9+,10-,11-,13-/m1/s1
InChIKey
GGHOMCWJOMBZEK-LHYQPRBASA-N
Compound name
(E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

109
Patents

274.14163 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.14891 163.4
[M+Na]+ 297.13085 167.2
[M-H]- 273.13435 162.7
[M+NH4]+ 292.17545 176.2
[M+K]+ 313.10479 166.4
[M+H-H2O]+ 257.13889 157.7
[M+HCOO]- 319.13983 176.4
[M+CH3COO]- 333.15548 193.0
[M+Na-2H]- 295.11630 161.9
[M]+ 274.14108 162.7
[M]- 274.14218 162.7
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