CID 42607991

Abyssinoflavanone iv

Structural Information

Molecular Formula
C22H22O6
SMILES
CC(=CCC1=C(C=C2CCOC2=C1O)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)C
InChI
InChI=1S/C22H22O6/c1-11(2)3-4-14-15(7-12-5-6-27-22(12)21(14)26)18-10-17(25)20-16(24)8-13(23)9-19(20)28-18/h3,7-9,18,23-24,26H,4-6,10H2,1-2H3/t18-/m0/s1
InChIKey
XCIIBMCUOWUPMJ-SFHVURJKSA-N
Compound name
(2S)-5,7-dihydroxy-2-[7-hydroxy-6-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.14163 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14891 190.3
[M+Na]+ 405.13085 197.7
[M-H]- 381.13435 196.6
[M+NH4]+ 400.17545 201.6
[M+K]+ 421.10479 194.5
[M+H-H2O]+ 365.13889 184.2
[M+HCOO]- 427.13983 201.6
[M+CH3COO]- 441.15548 216.8
[M+Na-2H]- 403.11630 189.1
[M]+ 382.14108 191.5
[M]- 382.14218 191.5
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

No patent data available for this compound.