CID 637324

Sch 642305

Structural Information

Molecular Formula
C14H20O4
SMILES
C[C@H]1CCCC[C@@H]2[C@@H](CC(=O)O1)[C@H](C=CC2=O)O
InChI
InChI=1S/C14H20O4/c1-9-4-2-3-5-10-11(8-14(17)18-9)13(16)7-6-12(10)15/h6-7,9-11,13,16H,2-5,8H2,1H3/t9-,10+,11+,13-/m0/s1
InChIKey
WTQWDNIIFGEBSZ-WGBDABJCSA-N
Compound name
(4S,8aR,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

0
Patents

252.13615 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.14343 154.2
[M+Na]+ 275.12537 159.9
[M-H]- 251.12887 154.8
[M+NH4]+ 270.16997 168.0
[M+K]+ 291.09931 159.1
[M+H-H2O]+ 235.13341 151.9
[M+HCOO]- 297.13435 168.1
[M+CH3COO]- 311.15000 188.5
[M+Na-2H]- 273.11082 155.8
[M]+ 252.13560 147.8
[M]- 252.13670 147.8
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.