CID 54735076

3,3-(4-(2-(4-acetoxy)-ethoxy)-benzylidene)bis-4-hydroxycoumarin

Structural Information

Molecular Formula
C29H22O9
SMILES
CC(=O)OCCOC1=CC=C(C=C1)C(C2=C(C3=CC=CC=C3OC2=O)O)C4=C(C5=CC=CC=C5OC4=O)O
InChI
InChI=1S/C29H22O9/c1-16(30)35-14-15-36-18-12-10-17(11-13-18)23(24-26(31)19-6-2-4-8-21(19)37-28(24)33)25-27(32)20-7-3-5-9-22(20)38-29(25)34/h2-13,23,31-32H,14-15H2,1H3
InChIKey
CKOLBKODURHJQJ-UHFFFAOYSA-N
Compound name
2-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.1264 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.13368 221.9
[M+Na]+ 537.11562 229.9
[M-H]- 513.11912 233.0
[M+NH4]+ 532.16022 224.9
[M+K]+ 553.08956 229.6
[M+H-H2O]+ 497.12366 209.6
[M+HCOO]- 559.12460 237.1
[M+CH3COO]- 573.14025 242.4
[M+Na-2H]- 535.10107 224.6
[M]+ 514.12585 231.1
[M]- 514.12695 231.1
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.