CID 15138552

Senkyunolide n

Structural Information

Molecular Formula
C12H18O4
SMILES
CCCC[C@H]1C2=C([C@@H]([C@H](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/t8-,9-,11+/m0/s1
InChIKey
AXRIHSJZHOTGAE-ATZCPNFKSA-N
Compound name
(3S,6S,7S)-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

14
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.