CID 86289769

1355682-01-7

Structural Information

Molecular Formula
C15H26O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC/C=C/C(=O)O)O)O
InChI
InChI=1S/C15H26O6/c1-11-12(16)10-13(17)15(21-11)20-9-7-5-3-2-4-6-8-14(18)19/h6,8,11-13,15-17H,2-5,7,9-10H2,1H3,(H,18,19)/b8-6+/t11-,12+,13+,15+/m0/s1
InChIKey
CYRZSEWKKCHVSI-XHDDSBKUSA-N
Compound name
(E)-9-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynon-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

302.17294 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.18022 172.2
[M+Na]+ 325.16216 175.5
[M-H]- 301.16566 171.1
[M+NH4]+ 320.20676 184.0
[M+K]+ 341.13610 173.6
[M+H-H2O]+ 285.17020 166.0
[M+HCOO]- 347.17114 185.6
[M+CH3COO]- 361.18679 198.0
[M+Na-2H]- 323.14761 170.9
[M]+ 302.17239 172.9
[M]- 302.17349 172.9
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