CID 54676066

4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl 4-methylbenzoate

Structural Information

Molecular Formula
C33H22O8
SMILES
CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(C3=C(C4=CC=CC=C4OC3=O)O)C5=C(C6=CC=CC=C6OC5=O)O
InChI
InChI=1S/C33H22O8/c1-18-10-12-20(13-11-18)31(36)39-21-16-14-19(15-17-21)26(27-29(34)22-6-2-4-8-24(22)40-32(27)37)28-30(35)23-7-3-5-9-25(23)41-33(28)38/h2-17,26,34-35H,1H3
InChIKey
INRYEEYKEQUIFU-UHFFFAOYSA-N
Compound name
[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

546.1315 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.13878 233.3
[M+Na]+ 569.12072 241.4
[M-H]- 545.12422 247.2
[M+NH4]+ 564.16532 234.5
[M+K]+ 585.09466 240.1
[M+H-H2O]+ 529.12876 219.4
[M+HCOO]- 591.12970 247.6
[M+CH3COO]- 605.14535 240.5
[M+Na-2H]- 567.10617 234.8
[M]+ 546.13095 239.6
[M]- 546.13205 239.6
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.