CID 637394

Hirsutenone

Structural Information

Molecular Formula
C19H20O5
SMILES
C1=CC(=C(C=C1CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C19H20O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h2,4,6-7,9-12,21-24H,1,3,5,8H2/b4-2+
InChIKey
VWHYFMQKJYFLCC-DUXPYHPUSA-N
Compound name
(E)-1,7-bis(3,4-dihydroxyphenyl)hept-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

63
Patents

328.13107 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.138346 176.9
[M+Na]+ 351.120288 183.0
[M-H]- 327.123794 178.4
[M+NH4]+ 346.164893 188.2
[M+K]+ 367.094228 177.2
[M+H-H2O]+ 311.128330 169.6
[M+HCOO]- 373.129271 193.8
[M+CH3COO]- 387.144921 201.4
[M+Na-2H]- 349.105736 176.5
[M]+ 328.13052142 177.0
[M]- 328.13161858 177.0
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