CID 15677602

Isolaxifolin

Structural Information

Molecular Formula
C25H24O5
SMILES
CC(=CCC1=C2C(=C(C3=C1OC(=CC3=O)C4=CC=C(C=C4)O)O)C=CC(O2)(C)C)C
InChI
InChI=1S/C25H24O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)22(28)21-19(27)13-20(29-24(18)21)15-6-8-16(26)9-7-15/h5-9,11-13,26,28H,10H2,1-4H3
InChIKey
WPIGCIDOOFISOE-UHFFFAOYSA-N
Compound name
5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

404.16238 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.16966 199.3
[M+Na]+ 427.15160 209.2
[M-H]- 403.15510 207.3
[M+NH4]+ 422.19620 210.7
[M+K]+ 443.12554 205.9
[M+H-H2O]+ 387.15964 190.4
[M+HCOO]- 449.16058 212.8
[M+CH3COO]- 463.17623 224.5
[M+Na-2H]- 425.13705 202.0
[M]+ 404.16183 203.9
[M]- 404.16293 203.9
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