CID 71768

Buparvaquone

Structural Information

Molecular Formula
C21H26O3
SMILES
CC(C)(C)C1CCC(CC1)CC2=C(C3=CC=CC=C3C(=O)C2=O)O
InChI
InChI=1S/C21H26O3/c1-21(2,3)14-10-8-13(9-11-14)12-17-18(22)15-6-4-5-7-16(15)19(23)20(17)24/h4-7,13-14,22H,8-12H2,1-3H3
InChIKey
NEGDTWQGGLJCTL-UHFFFAOYSA-N
Compound name
3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

133
References

535
Patents

326.1882 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19548 178.6
[M+Na]+ 349.17742 184.4
[M-H]- 325.18092 184.2
[M+NH4]+ 344.22202 193.4
[M+K]+ 365.15136 179.6
[M+H-H2O]+ 309.18546 171.6
[M+HCOO]- 371.18640 192.4
[M+CH3COO]- 385.20205 210.0
[M+Na-2H]- 347.16287 179.3
[M]+ 326.18765 175.6
[M]- 326.18875 175.6
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