CID 171119396

Brandisianone f

Structural Information

Molecular Formula
C21H20O5
SMILES
CC1(C=CC2=C(C3=C(C=C2O1)O[C@@](CC3=O)(C4=CC=CC=C4)OC)O)C
InChI
InChI=1S/C21H20O5/c1-20(2)10-9-14-16(25-20)11-17-18(19(14)23)15(22)12-21(24-3,26-17)13-7-5-4-6-8-13/h4-11,23H,12H2,1-3H3/t21-/m0/s1
InChIKey
HMSNDSPXEDHRTP-NRFANRHFSA-N
Compound name
(2S)-5-hydroxy-2-methoxy-8,8-dimethyl-2-phenyl-3H-pyrano[3,2-g]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.13107 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13835 181.6
[M+Na]+ 375.12029 191.2
[M-H]- 351.12379 190.5
[M+NH4]+ 370.16489 197.3
[M+K]+ 391.09423 189.8
[M+H-H2O]+ 335.12833 172.8
[M+HCOO]- 397.12927 196.2
[M+CH3COO]- 411.14492 192.8
[M+Na-2H]- 373.10574 188.7
[M]+ 352.13052 184.9
[M]- 352.13162 184.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.