CID 181385

Chembl503741

Structural Information

Molecular Formula
C21H24O4
SMILES
CC(=CCC1=C(C=CC2=C1OC[C@@H](C2)C3=C(C=C(C=C3)OC)O)O)C
InChI
InChI=1S/C21H24O4/c1-13(2)4-7-18-19(22)9-5-14-10-15(12-25-21(14)18)17-8-6-16(24-3)11-20(17)23/h4-6,8-9,11,15,22-23H,7,10,12H2,1-3H3/t15-/m1/s1
InChIKey
CFIGHBKJMKQTBW-OAHLLOKOSA-N
Compound name
(3S)-3-(2-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.16745 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.17473 182.4
[M+Na]+ 363.15667 188.8
[M-H]- 339.16017 187.8
[M+NH4]+ 358.20127 194.5
[M+K]+ 379.13061 185.0
[M+H-H2O]+ 323.16471 174.5
[M+HCOO]- 385.16565 197.2
[M+CH3COO]- 399.18130 210.5
[M+Na-2H]- 361.14212 183.1
[M]+ 340.16690 183.0
[M]- 340.16800 183.0
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.