CID 42607931

Schembl9774247

Structural Information

Molecular Formula
C25H28O5
SMILES
CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=C(C=C3)O)C(=C)C)C
InChI
InChI=1S/C25H28O5/c1-14(2)5-6-17(15(3)4)11-19-20(27)12-21(28)24-22(29)13-23(30-25(19)24)16-7-9-18(26)10-8-16/h5,7-10,12,17,23,26-28H,3,6,11,13H2,1-2,4H3
InChIKey
IMVVTJRFNWPNCQ-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

408.19366 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.200936 200.1
[M+Na]+ 431.182878 204.8
[M-H]- 407.186384 203.8
[M+NH4]+ 426.227483 208.5
[M+K]+ 447.156818 200.5
[M+H-H2O]+ 391.190920 192.4
[M+HCOO]- 453.191861 210.4
[M+CH3COO]- 467.207511 224.6
[M+Na-2H]- 429.168326 195.5
[M]+ 408.19311142 199.6
[M]- 408.19420858 199.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe