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

1040
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 185.5
[M+Na]+ 347.18288 186.1
[M-H]- 323.18638 185.3
[M+NH4]+ 342.22748 190.1
[M+K]+ 363.15682 187.5
[M+H-H2O]+ 307.19092 173.5
[M+HCOO]- 369.19186 197.2
[M+CH3COO]- 383.20751 210.2
[M+Na-2H]- 345.16833 179.2
[M]+ 324.19311 195.6
[M]- 324.19421 195.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.