CID 56833588

(4s,10r)-10-hydroxy-10-methyl-9-oxo-dodec-2-en-1,4-olide

Structural Information

Molecular Formula
C13H20O4
SMILES
CC[C@](C)(C(=O)CCCC[C@H]1C=CC(=O)O1)O
InChI
InChI=1S/C13H20O4/c1-3-13(2,16)11(14)7-5-4-6-10-8-9-12(15)17-10/h8-10,16H,3-7H2,1-2H3/t10-,13+/m0/s1
InChIKey
UOBYXVHBYDUQMN-GXFFZTMASA-N
Compound name
(2S)-2-[(6R)-6-hydroxy-6-methyl-5-oxooctyl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

240.13615 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.14343 156.3
[M+Na]+ 263.12537 161.9
[M-H]- 239.12887 158.6
[M+NH4]+ 258.16997 173.7
[M+K]+ 279.09931 161.2
[M+H-H2O]+ 223.13341 151.3
[M+HCOO]- 285.13435 175.0
[M+CH3COO]- 299.15000 189.9
[M+Na-2H]- 261.11082 158.9
[M]+ 240.13560 159.3
[M]- 240.13670 159.3
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