CID 54690944

Phenprocoumon phacnh deriv.

Structural Information

Molecular Formula
C26H23NO4
SMILES
CCC(C1=CC(=CC=C1)NC(=O)CC2=CC=CC=C2)C3=C(C4=CC=CC=C4OC3=O)O
InChI
InChI=1S/C26H23NO4/c1-2-20(24-25(29)21-13-6-7-14-22(21)31-26(24)30)18-11-8-12-19(16-18)27-23(28)15-17-9-4-3-5-10-17/h3-14,16,20,29H,2,15H2,1H3,(H,27,28)
InChIKey
KTXMHWLQPLWOFY-UHFFFAOYSA-N
Compound name
N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-2-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

413.16272 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.17000 201.3
[M+Na]+ 436.15194 206.9
[M-H]- 412.15544 210.9
[M+NH4]+ 431.19654 209.4
[M+K]+ 452.12588 202.5
[M+H-H2O]+ 396.15998 190.6
[M+HCOO]- 458.16092 219.8
[M+CH3COO]- 472.17657 209.9
[M+Na-2H]- 434.13739 203.8
[M]+ 413.16217 202.8
[M]- 413.16327 202.8
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

patents stripe