CID 177421

Dioflorin

Structural Information

Molecular Formula
C21H22O6
SMILES
CC(=CCC1=C(C2=C(C(=C1O)OC)O[C@H](CC2=O)C3=CC=CC=C3O)O)C
InChI
InChI=1S/C21H22O6/c1-11(2)8-9-13-18(24)17-15(23)10-16(12-6-4-5-7-14(12)22)27-20(17)21(26-3)19(13)25/h4-8,16,22,24-25H,9-10H2,1-3H3/t16-/m1/s1
InChIKey
DWICVFARTYFNMY-MRXNPFEDSA-N
Compound name
(2R)-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

370.14163 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.14891 187.0
[M+Na]+ 393.13085 194.5
[M-H]- 369.13435 191.8
[M+NH4]+ 388.17545 197.4
[M+K]+ 409.10479 191.2
[M+H-H2O]+ 353.13889 179.3
[M+HCOO]- 415.13983 200.6
[M+CH3COO]- 429.15548 215.2
[M+Na-2H]- 391.11630 186.2
[M]+ 370.14108 189.0
[M]- 370.14218 189.0
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

No patent data available for this compound.