CID 127009

146494-40-8

Structural Information

Molecular Formula
C20H24O4
SMILES
CC(C)(CO)C1CCC(CC1)C2=C(C3=CC=CC=C3C(=O)C2=O)O
InChI
InChI=1S/C20H24O4/c1-20(2,11-21)13-9-7-12(8-10-13)16-17(22)14-5-3-4-6-15(14)18(23)19(16)24/h3-6,12-13,21-22H,7-11H2,1-2H3
InChIKey
OUTQNLQNBMLELC-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[4-(1-hydroxy-2-methylpropan-2-yl)cyclohexyl]naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.16745 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.17473 177.4
[M+Na]+ 351.15667 182.9
[M-H]- 327.16017 181.6
[M+NH4]+ 346.20127 191.1
[M+K]+ 367.13061 178.2
[M+H-H2O]+ 311.16471 170.6
[M+HCOO]- 373.16565 190.1
[M+CH3COO]- 387.18130 207.6
[M+Na-2H]- 349.14212 178.3
[M]+ 328.16690 173.8
[M]- 328.16800 173.8
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.