CID 86289770

1355681-95-6

Structural Information

Molecular Formula
C13H22O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCC/C=C/C(=O)O)O)O
InChI
InChI=1S/C13H22O6/c1-9-10(14)8-11(15)13(19-9)18-7-5-3-2-4-6-12(16)17/h4,6,9-11,13-15H,2-3,5,7-8H2,1H3,(H,16,17)/b6-4+/t9-,10+,11+,13+/m0/s1
InChIKey
PECXANWMSPKDGB-XROMHLQASA-N
Compound name
(E)-7-[(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

7
Patents

274.14163 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.14891 163.2
[M+Na]+ 297.13085 167.3
[M-H]- 273.13435 162.5
[M+NH4]+ 292.17545 176.2
[M+K]+ 313.10479 166.0
[M+H-H2O]+ 257.13889 157.4
[M+HCOO]- 319.13983 177.3
[M+CH3COO]- 333.15548 192.0
[M+Na-2H]- 295.11630 163.0
[M]+ 274.14108 163.2
[M]- 274.14218 163.2
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