CID 821428

Angolensin (r)

Structural Information

Molecular Formula
C16H16O4
SMILES
C[C@H](C1=CC=C(C=C1)OC)C(=O)C2=C(C=C(C=C2)O)O
InChI
InChI=1S/C16H16O4/c1-10(11-3-6-13(20-2)7-4-11)16(19)14-8-5-12(17)9-15(14)18/h3-10,17-18H,1-2H3/t10-/m1/s1
InChIKey
CCOJFDRSZSSKOG-SNVBAGLBSA-N
Compound name
(2R)-1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

88
Patents

272.10486 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.11214 160.7
[M+Na]+ 295.09408 167.7
[M-H]- 271.09758 165.2
[M+NH4]+ 290.13868 175.5
[M+K]+ 311.06802 164.6
[M+H-H2O]+ 255.10212 153.6
[M+HCOO]- 317.10306 180.4
[M+CH3COO]- 331.11871 195.8
[M+Na-2H]- 293.07953 162.2
[M]+ 272.10431 161.7
[M]- 272.10541 161.7
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