CID 54680779

Nsc689412

Structural Information

Molecular Formula
C39H26O8
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)COC3=CC=C(C=C3)C(C4=C(C5=CC=CC=C5OC4=O)O)C6=C(C7=CC=CC=C7OC6=O)O
InChI
InChI=1S/C39H26O8/c40-35(25-8-2-1-3-9-25)26-16-14-23(15-17-26)22-45-27-20-18-24(19-21-27)32(33-36(41)28-10-4-6-12-30(28)46-38(33)43)34-37(42)29-11-5-7-13-31(29)47-39(34)44/h1-21,32,41-42H,22H2
InChIKey
BGQNUSVZARFIMD-UHFFFAOYSA-N
Compound name
3-[[4-[(4-benzoylphenyl)methoxy]phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.1628 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.17008 252.4
[M+Na]+ 645.15202 258.1
[M-H]- 621.15552 267.7
[M+NH4]+ 640.19662 249.2
[M+K]+ 661.12596 256.5
[M+H-H2O]+ 605.16006 236.2
[M+HCOO]- 667.16100 264.8
[M+CH3COO]- 681.17665 257.2
[M+Na-2H]- 643.13747 252.5
[M]+ 622.16225 256.8
[M]- 622.16335 256.8
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

No patent data available for this compound.