CID 11895692

426828-40-2

Structural Information

Molecular Formula
C21H24O6
SMILES
COC1=C(C=CC(=C1)CC/C(=C/C(=O)CCC2=CC(=C(C=C2)O)OC)/O)O
InChI
InChI=1S/C21H24O6/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/h5-6,9-13,22,24-25H,3-4,7-8H2,1-2H3/b16-13-
InChIKey
PNTMRHGYQCMNCZ-SSZFMOIBSA-N
Compound name
(Z)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

37
Patents

372.1573 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.16458 188.0
[M+Na]+ 395.14652 193.1
[M-H]- 371.15002 190.5
[M+NH4]+ 390.19112 198.0
[M+K]+ 411.12046 189.2
[M+H-H2O]+ 355.15456 179.9
[M+HCOO]- 417.15550 204.9
[M+CH3COO]- 431.17115 212.7
[M+Na-2H]- 393.13197 186.0
[M]+ 372.15675 191.4
[M]- 372.15785 191.4
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