CID 41450

4'-(3-(tert-butylamino)-2-hydroxypropoxy)flavone

Structural Information

Molecular Formula
C22H25NO4
SMILES
CC(C)(C)NCC(COC1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2)O
InChI
InChI=1S/C22H25NO4/c1-22(2,3)23-13-16(24)14-26-17-10-8-15(9-11-17)21-12-19(25)18-6-4-5-7-20(18)27-21/h4-12,16,23-24H,13-14H2,1-3H3
InChIKey
CHWRJTDXQNPRBQ-UHFFFAOYSA-N
Compound name
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.17834 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.18562 189.2
[M+Na]+ 390.16756 195.1
[M-H]- 366.17106 195.9
[M+NH4]+ 385.21216 200.1
[M+K]+ 406.14150 192.2
[M+H-H2O]+ 350.17560 180.5
[M+HCOO]- 412.17654 207.4
[M+CH3COO]- 426.19219 218.2
[M+Na-2H]- 388.15301 194.5
[M]+ 367.17779 192.7
[M]- 367.17889 192.7
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.