CID 10381845

Sclareapinone

Structural Information

Molecular Formula
C20H24O4
SMILES
CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCC(=O)C(C)(C)O
InChI
InChI=1S/C20H24O4/c1-11(2)15-10-13-7-6-12(3)14(17(13)19(23)18(15)22)8-9-16(21)20(4,5)24/h6-7,10-11,24H,8-9H2,1-5H3
InChIKey
VDYQVYQVQLEJQY-UHFFFAOYSA-N
Compound name
8-(4-hydroxy-4-methyl-3-oxopentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.16745 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.17473 175.4
[M+Na]+ 351.15667 182.9
[M-H]- 327.16017 178.7
[M+NH4]+ 346.20127 190.5
[M+K]+ 367.13061 179.5
[M+H-H2O]+ 311.16471 169.8
[M+HCOO]- 373.16565 190.9
[M+CH3COO]- 387.18130 213.7
[M+Na-2H]- 349.14212 175.2
[M]+ 328.16690 178.7
[M]- 328.16800 178.7
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.