CID 442152

Abyssinone i

Structural Information

Molecular Formula
C20H18O4
SMILES
CC1(C=CC2=C(O1)C=CC(=C2)[C@@H]3CC(=O)C4=C(O3)C=C(C=C4)O)C
InChI
InChI=1S/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)18-11-16(22)15-5-4-14(21)10-19(15)23-18/h3-10,18,21H,11H2,1-2H3/t18-/m0/s1
InChIKey
MITHUEHYZARDCT-SFHVURJKSA-N
Compound name
(2S)-2-(2,2-dimethylchromen-6-yl)-7-hydroxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

17
Patents

322.1205 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12778 174.6
[M+Na]+ 345.10972 183.8
[M-H]- 321.11322 183.4
[M+NH4]+ 340.15432 189.6
[M+K]+ 361.08366 181.4
[M+H-H2O]+ 305.11776 166.1
[M+HCOO]- 367.11870 189.4
[M+CH3COO]- 381.13435 186.0
[M+Na-2H]- 343.09517 180.9
[M]+ 322.11995 175.6
[M]- 322.12105 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