CID 54690695

10172-76-6

Structural Information

Molecular Formula
C27H21NO6
SMILES
CN(C)C1=CC=C(C=C1)C(C2=C(C3=CC=CC=C3OC2=O)O)C4=C(C5=CC=CC=C5OC4=O)O
InChI
InChI=1S/C27H21NO6/c1-28(2)16-13-11-15(12-14-16)21(22-24(29)17-7-3-5-9-19(17)33-26(22)31)23-25(30)18-8-4-6-10-20(18)34-27(23)32/h3-14,21,29-30H,1-2H3
InChIKey
HNMKRXCKXKYTJO-UHFFFAOYSA-N
Compound name
3-[[4-(dimethylamino)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

455.1369 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.14418 211.1
[M+Na]+ 478.12612 220.4
[M-H]- 454.12962 223.8
[M+NH4]+ 473.17072 217.5
[M+K]+ 494.10006 218.8
[M+H-H2O]+ 438.13416 199.4
[M+HCOO]- 500.13510 229.0
[M+CH3COO]- 514.15075 220.7
[M+Na-2H]- 476.11157 215.1
[M]+ 455.13635 217.6
[M]- 455.13745 217.6
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.