CID 5372374

Schembl376918

Structural Information

Molecular Formula
C21H22O6
SMILES
COC1=C(C=CC(=C1)CCC(=O)/C=C(/C=C/C2=CC(=C(C=C2)O)OC)\O)O
InChI
InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-13,22,24-25H,4,8H2,1-2H3/b7-3+,16-13-
InChIKey
BWHPKBOLJFNCPW-YJNULWIISA-N
Compound name
(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

145
Patents

370.14163 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.14891 188.6
[M+Na]+ 393.13085 199.5
[M+NH4]+ 388.17545 192.4
[M+K]+ 409.10479 194.4
[M-H]- 369.13435 188.9
[M+Na-2H]- 391.11630 192.0
[M]+ 370.14108 189.9
[M]- 370.14218 189.9
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