CID 24121290

(-)-senkyunolide j

Structural Information

Molecular Formula
C12H18O4
SMILES
CCCCC1C2=C(C(C(CC2)O)O)C(=O)O1
InChI
InChI=1S/C12H18O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h8-9,11,13-14H,2-6H2,1H3
InChIKey
AXRIHSJZHOTGAE-UHFFFAOYSA-N
Compound name
3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

226.12051 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.12779 149.8
[M+Na]+ 249.10973 157.1
[M-H]- 225.11323 152.2
[M+NH4]+ 244.15433 168.8
[M+K]+ 265.08367 155.1
[M+H-H2O]+ 209.11777 145.4
[M+HCOO]- 271.11871 166.6
[M+CH3COO]- 285.13436 186.0
[M+Na-2H]- 247.09518 151.8
[M]+ 226.11996 149.6
[M]- 226.12106 149.6
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