CID 44259768

Aliarin 4'-methyl ether

Structural Information

Molecular Formula
C23H26O8
SMILES
CC(C)(CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)OC)O
InChI
InChI=1S/C23H26O8/c1-23(2,27)9-8-12-10-13(6-7-15(12)28-3)20-22(30-5)19(26)17-16(31-20)11-14(24)21(29-4)18(17)25/h6-7,10-11,24-25,27H,8-9H2,1-5H3
InChIKey
DKLGTRLGRWKLHB-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-2-[3-(3-hydroxy-3-methylbutyl)-4-methoxyphenyl]-3,6-dimethoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.16278 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.17006 201.6
[M+Na]+ 453.15200 210.4
[M-H]- 429.15550 207.2
[M+NH4]+ 448.19660 209.8
[M+K]+ 469.12594 209.2
[M+H-H2O]+ 413.16004 193.2
[M+HCOO]- 475.16098 216.6
[M+CH3COO]- 489.17663 227.4
[M+Na-2H]- 451.13745 203.6
[M]+ 430.16223 211.1
[M]- 430.16333 211.1
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

No patent data available for this compound.