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

68
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

literature stripe

Patent stripe

patents stripe