CID 5318568

Isogingerenone b

Structural Information

Molecular Formula
C22H26O6
SMILES
COC1=CC(=CC(=C1O)OC)CCC(=O)/C=C/CCC2=CC(=C(C=C2)O)OC
InChI
InChI=1S/C22H26O6/c1-26-19-12-15(9-11-18(19)24)6-4-5-7-17(23)10-8-16-13-20(27-2)22(25)21(14-16)28-3/h5,7,9,11-14,24-25H,4,6,8,10H2,1-3H3/b7-5+
InChIKey
GCCMDTDROAUVAS-FNORWQNLSA-N
Compound name
(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

52
Patents

386.17294 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.18022 191.9
[M+Na]+ 409.16216 198.2
[M-H]- 385.16566 195.9
[M+NH4]+ 404.20676 202.4
[M+K]+ 425.13610 194.3
[M+H-H2O]+ 369.17020 183.4
[M+HCOO]- 431.17114 211.0
[M+CH3COO]- 445.18679 218.2
[M+Na-2H]- 407.14761 190.3
[M]+ 386.17239 198.5
[M]- 386.17349 198.5
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