CID 3087209

Benzo(3,4)cyclobuta(1,2-b)benzofuran-4(1h)-one, 2,3,4a,9c-tetrahydro-8-hydroxy-6,7,9-trimethyl-

Structural Information

Molecular Formula
C17H18O3
SMILES
CC1=C(C2=C(C(=C1O)C)C3=C(O2)C4C3CCCC4=O)C
InChI
InChI=1S/C17H18O3/c1-7-8(2)16-12(9(3)15(7)19)14-10-5-4-6-11(18)13(10)17(14)20-16/h10,13,19H,4-6H2,1-3H3
InChIKey
HQAFWXJIGCEVHM-UHFFFAOYSA-N
Compound name
4-hydroxy-3,5,6-trimethyl-8-oxatetracyclo[7.6.0.02,7.010,15]pentadeca-1(9),2(7),3,5-tetraen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.12558 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.13286 155.7
[M+Na]+ 293.11480 166.3
[M-H]- 269.11830 162.7
[M+NH4]+ 288.15940 170.0
[M+K]+ 309.08874 165.7
[M+H-H2O]+ 253.12284 146.5
[M+HCOO]- 315.12378 172.7
[M+CH3COO]- 329.13943 205.0
[M+Na-2H]- 291.10025 159.0
[M]+ 270.12503 168.6
[M]- 270.12613 168.6
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.