CID 3086349

Bw568c

Structural Information

Molecular Formula
C21H26O3
SMILES
CCC(C)(C)C1CCC(CC1)C2=C(C3=CC=CC=C3C(=O)C2=O)O
InChI
InChI=1S/C21H26O3/c1-4-21(2,3)14-11-9-13(10-12-14)17-18(22)15-7-5-6-8-16(15)19(23)20(17)24/h5-8,13-14,22H,4,9-12H2,1-3H3
InChIKey
NGBRAXXHMYFKNR-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[4-(2-methylbutan-2-yl)cyclohexyl]naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

326.1882 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19548 178.4
[M+Na]+ 349.17742 184.1
[M-H]- 325.18092 183.9
[M+NH4]+ 344.22202 193.1
[M+K]+ 365.15136 179.3
[M+H-H2O]+ 309.18546 171.3
[M+HCOO]- 371.18640 192.1
[M+CH3COO]- 385.20205 210.7
[M+Na-2H]- 347.16287 179.1
[M]+ 326.18765 175.5
[M]- 326.18875 175.5
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

patents stripe