CID 14583603

Ulexone d

Structural Information

Molecular Formula
C25H22O6
SMILES
CC1(C=CC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C(=CC5=C4C=CC(O5)(C)CO)O)C
InChI
InChI=1S/C25H22O6/c1-24(2)8-6-15-10-14(4-5-19(15)30-24)17-12-29-23-16-7-9-25(3,13-26)31-20(16)11-18(27)21(23)22(17)28/h4-12,26-27H,13H2,1-3H3
InChIKey
FECHDMKKULRSDG-UHFFFAOYSA-N
Compound name
3-(2,2-dimethylchromen-6-yl)-5-hydroxy-8-(hydroxymethyl)-8-methylpyrano[2,3-h]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.14163 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.14891 200.9
[M+Na]+ 441.13085 212.2
[M-H]- 417.13435 210.7
[M+NH4]+ 436.17545 213.0
[M+K]+ 457.10479 211.0
[M+H-H2O]+ 401.13889 190.4
[M+HCOO]- 463.13983 212.3
[M+CH3COO]- 477.15548 211.0
[M+Na-2H]- 439.11630 208.0
[M]+ 418.14108 206.6
[M]- 418.14218 206.6
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.