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

0
References

1
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

patents stripe