CID 46886723

Methylophiopogonanone b

Structural Information

Molecular Formula
C19H20O5
SMILES
CC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC=C(C=C3)OC)C)O
InChI
InChI=1S/C19H20O5/c1-10-16(20)11(2)19-15(17(10)21)18(22)13(9-24-19)8-12-4-6-14(23-3)7-5-12/h4-7,13,20-21H,8-9H2,1-3H3/t13-/m1/s1
InChIKey
UFMAZRUMVFVHLY-CYBMUJFWSA-N
Compound name
(3R)-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

46
Patents

328.13107 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.13835 175.9
[M+Na]+ 351.12029 185.0
[M-H]- 327.12379 182.4
[M+NH4]+ 346.16489 189.0
[M+K]+ 367.09423 182.1
[M+H-H2O]+ 311.12833 168.4
[M+HCOO]- 373.12927 192.5
[M+CH3COO]- 387.14492 209.3
[M+Na-2H]- 349.10574 177.6
[M]+ 328.13052 178.9
[M]- 328.13162 178.9
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.