CID 132571558

15,16-dihydrosacrolide a

Structural Information

Molecular Formula
C18H30O4
SMILES
CCCCC[C@@H]1C(=O)/C=C/[C@@H](CCCCCCCC(=O)O1)O
InChI
InChI=1S/C18H30O4/c1-2-3-7-11-17-16(20)14-13-15(19)10-8-5-4-6-9-12-18(21)22-17/h13-15,17,19H,2-12H2,1H3/b14-13+/t15-,17-/m1/s1
InChIKey
JJQOCZNUTZIGAX-RCKIBTJTSA-N
Compound name
(10R,11E,14R)-10-hydroxy-14-pentyl-1-oxacyclotetradec-11-ene-2,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.21442 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.22170 174.2
[M+Na]+ 333.20364 177.0
[M-H]- 309.20714 174.3
[M+NH4]+ 328.24824 184.1
[M+K]+ 349.17758 175.8
[M+H-H2O]+ 293.21168 171.2
[M+HCOO]- 355.21262 188.1
[M+CH3COO]- 369.22827 196.7
[M+Na-2H]- 331.18909 172.6
[M]+ 310.21387 168.0
[M]- 310.21497 168.0
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

No patent data available for this compound.