CID 72191360

Sp-8356

Structural Information

Molecular Formula
C18H20O4
SMILES
CC1([C@H]2C[C@@H]1C(=O)C=C2/C=C/C3=CC(=C(C(=C3)OC)O)O)C
InChI
InChI=1S/C18H20O4/c1-18(2)12-9-13(18)14(19)8-11(12)5-4-10-6-15(20)17(21)16(7-10)22-3/h4-8,12-13,20-21H,9H2,1-3H3/b5-4+/t12-,13+/m0/s1
InChIKey
ITCSXIQQWJYZHT-QITAHTHBSA-N
Compound name
(1S,5R)-4-[(E)-2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

2
Patents

300.13617 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.14345 166.7
[M+Na]+ 323.12539 174.5
[M+NH4]+ 318.16999 172.5
[M+K]+ 339.09933 167.7
[M-H]- 299.12889 163.4
[M+Na-2H]- 321.11084 164.8
[M]+ 300.13562 165.8
[M]- 300.13672 165.8
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

patents stripe