CID 16066476

Ascr#3

Structural Information

Molecular Formula
C15H26O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCC/C=C/C(=O)O)O)O
InChI
InChI=1S/C15H26O6/c1-10(7-5-3-4-6-8-14(18)19)20-15-13(17)9-12(16)11(2)21-15/h6,8,10-13,15-17H,3-5,7,9H2,1-2H3,(H,18,19)/b8-6+/t10-,11+,12-,13-,15-/m1/s1
InChIKey
MWGRRKDIJLJLMO-OSYKULTDSA-N
Compound name
(E,8R)-8-[(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

7
References

80
Patents

302.17294 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.18022 172.4
[M+Na]+ 325.16216 175.5
[M-H]- 301.16566 171.4
[M+NH4]+ 320.20676 184.2
[M+K]+ 341.13610 174.2
[M+H-H2O]+ 285.17020 166.4
[M+HCOO]- 347.17114 184.8
[M+CH3COO]- 361.18679 199.0
[M+Na-2H]- 323.14761 169.9
[M]+ 302.17239 172.5
[M]- 302.17349 172.5
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