CID 50911006

Sch 725674

Structural Information

Molecular Formula
C18H32O5
SMILES
CCCCC[C@@H]1CCCCC[C@H](C[C@@H]([C@@H](/C=C/C(=O)O1)O)O)O
InChI
InChI=1S/C18H32O5/c1-2-3-5-9-15-10-7-4-6-8-14(19)13-17(21)16(20)11-12-18(22)23-15/h11-12,14-17,19-21H,2-10,13H2,1H3/b12-11+/t14-,15-,16-,17+/m1/s1
InChIKey
LEEBEEPDVOWSDN-CDBVEKOQSA-N
Compound name
(3E,5R,6S,8R,14R)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

328.22498 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.23226 179.9
[M+Na]+ 351.21420 182.4
[M-H]- 327.21770 177.5
[M+NH4]+ 346.25880 187.9
[M+K]+ 367.18814 180.6
[M+H-H2O]+ 311.22224 177.3
[M+HCOO]- 373.22318 190.7
[M+CH3COO]- 387.23883 196.3
[M+Na-2H]- 349.19965 176.8
[M]+ 328.22443 172.6
[M]- 328.22553 172.6
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.