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 160.5
[M+Na]+ 329.13595 170.5
[M-H]- 305.13945 163.9
[M+NH4]+ 324.18055 164.3
[M+K]+ 345.10989 165.4
[M+H-H2O]+ 289.14399 155.9
[M+HCOO]- 351.14493 165.6
[M+CH3COO]- 365.16058 166.9
[M+Na-2H]- 327.12140 169.3
[M]+ 306.14618 164.9
[M]- 306.14728 164.9
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.