CID 54735080

3,3-(4-(bis-(2-(4-bromobenzoyloxy)-ethyl)-amino)-benzylidene)-bis-4-hydroxycoumarin

Structural Information

Molecular Formula
C43H31Br2NO10
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)C(C3=CC=C(C=C3)N(CCOC(=O)C4=CC=C(C=C4)Br)CCOC(=O)C5=CC=C(C=C5)Br)C6=C(C7=CC=CC=C7OC6=O)O)O
InChI
InChI=1S/C43H31Br2NO10/c44-28-15-9-26(10-16-28)40(49)53-23-21-46(22-24-54-41(50)27-11-17-29(45)18-12-27)30-19-13-25(14-20-30)35(36-38(47)31-5-1-3-7-33(31)55-42(36)51)37-39(48)32-6-2-4-8-34(32)56-43(37)52/h1-20,35,47-48H,21-24H2
InChIKey
XGFBDXZZTXULDC-UHFFFAOYSA-N
Compound name
2-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[2-(4-bromobenzoyl)oxyethyl]anilino]ethyl 4-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

879.0315 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.03878 271.9
[M+Na]+ 902.02072 271.3
[M-H]- 878.02422 285.3
[M+NH4]+ 897.06532 267.0
[M+K]+ 917.99466 267.5
[M+H-H2O]+ 862.02876 271.1
[M+HCOO]- 924.02970 276.8
[M+CH3COO]- 938.04535 274.0
[M+Na-2H]- 900.00617 268.6
[M]+ 879.03095 307.5
[M]- 879.03205 307.5
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.