CID 5104810

Dl-dihydrocallitrisin

Structural Information

Molecular Formula
C15H22O2
SMILES
CC1C2CC3C(=C)CCCC3(CC2OC1=O)C
InChI
InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-13H,1,4-8H2,2-3H3
InChIKey
YYJRTJYCOMIDIC-UHFFFAOYSA-N
Compound name
3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

234.16199 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 155.6
[M+Na]+ 257.15121 165.8
[M+NH4]+ 252.19581 166.5
[M+K]+ 273.12515 159.0
[M-H]- 233.15471 159.1
[M+Na-2H]- 255.13666 157.4
[M]+ 234.16144 158.0
[M]- 234.16254 158.0
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