CID 6440895

Hymeglusin

Structural Information

Molecular Formula
C18H28O5
SMILES
C[C@H](CCCC[C@@H]1[C@H](C(=O)O1)CO)C/C(=C/C(=C/C(=O)O)/C)/C
InChI
InChI=1S/C18H28O5/c1-12(8-13(2)9-14(3)10-17(20)21)6-4-5-7-16-15(11-19)18(22)23-16/h9-10,12,15-16,19H,4-8,11H2,1-3H3,(H,20,21)/b13-9+,14-10+/t12-,15-,16-/m1/s1
InChIKey
ODCZJZWSXPVLAW-KXCGKLMDSA-N
Compound name
(2E,4E,7R)-11-[(2R,3R)-3-(hydroxymethyl)-4-oxooxetan-2-yl]-3,5,7-trimethylundeca-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

30
References

412
Patents

324.19366 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.20094 187.5
[M+Na]+ 347.18288 188.7
[M+NH4]+ 342.22748 186.1
[M+K]+ 363.15682 187.6
[M-H]- 323.18638 182.2
[M+Na-2H]- 345.16833 181.5
[M]+ 324.19311 184.3
[M]- 324.19421 184.3
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