CID 496898

Nsc704380

Structural Information

Molecular Formula
C20H28O3
SMILES
CC1CCC2C(CC(C23C1C(=O)C(=C(C3=O)C)O)C=C(C)C)C
InChI
InChI=1S/C20H28O3/c1-10(2)8-14-9-12(4)15-7-6-11(3)16-18(22)17(21)13(5)19(23)20(14,15)16/h8,11-12,14-16,21H,6-7,9H2,1-5H3
InChIKey
QPBAITGYXGUCGL-UHFFFAOYSA-N
Compound name
8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[e]naphthalene-7,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.20386 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 175.1
[M+Na]+ 339.19308 182.3
[M-H]- 315.19658 179.3
[M+NH4]+ 334.23768 195.4
[M+K]+ 355.16702 177.2
[M+H-H2O]+ 299.20112 170.9
[M+HCOO]- 361.20206 187.6
[M+CH3COO]- 375.21771 210.9
[M+Na-2H]- 337.17853 171.1
[M]+ 316.20331 172.5
[M]- 316.20441 172.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.