CID 5889042

Isobavachromene

Structural Information

Molecular Formula
C20H18O4
SMILES
CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)C
InChI
InChI=1S/C20H18O4/c1-20(2)12-11-16-18(24-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-12,21,23H,1-2H3/b9-5+
InChIKey
IQHPDUUSMBMDGN-WEVVVXLNSA-N
Compound name
(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

30
Patents

322.1205 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12778 175.5
[M+Na]+ 345.10972 183.9
[M-H]- 321.11322 181.6
[M+NH4]+ 340.15432 190.2
[M+K]+ 361.08366 179.8
[M+H-H2O]+ 305.11776 168.2
[M+HCOO]- 367.11870 192.4
[M+CH3COO]- 381.13435 204.7
[M+Na-2H]- 343.09517 179.6
[M]+ 322.11995 176.6
[M]- 322.12105 176.6
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