CID 20839779

Naematolone

Structural Information

Molecular Formula
C17H22O5
SMILES
C/C/1=C/C(C(=O)C(=C)C2CC(C2C(C1=O)O)(C)C)OC(=O)C
InChI
InChI=1S/C17H22O5/c1-8-6-12(22-10(3)18)15(20)9(2)11-7-17(4,5)13(11)16(21)14(8)19/h6,11-13,16,21H,2,7H2,1,3-5H3/b8-6-
InChIKey
BBRNVDBLOTVLMB-VURMDHGXSA-N
Compound name
[(5Z)-8-hydroxy-6,10,10-trimethyl-2-methylidene-3,7-dioxo-4-bicyclo[7.2.0]undec-5-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

306.14673 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15401 157.1
[M+Na]+ 329.13595 158.3
[M+NH4]+ 324.18055 157.9
[M+K]+ 345.10989 158.6
[M-H]- 305.13945 156.9
[M+Na-2H]- 327.12140 158.2
[M]+ 306.14618 157.1
[M]- 306.14728 157.1
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.