CID 54690945

Phenprocoumon phprconh deriv.

Structural Information

Molecular Formula
C28H27NO4
SMILES
CCC(C1=CC(=CC=C1)NC(=O)CCCC2=CC=CC=C2)C3=C(C4=CC=CC=C4OC3=O)O
InChI
InChI=1S/C28H27NO4/c1-2-22(26-27(31)23-15-6-7-16-24(23)33-28(26)32)20-13-9-14-21(18-20)29-25(30)17-8-12-19-10-4-3-5-11-19/h3-7,9-11,13-16,18,22,31H,2,8,12,17H2,1H3,(H,29,30)
InChIKey
GZRFINSMUGVRKC-UHFFFAOYSA-N
Compound name
N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-4-phenylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

441.194 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.20128 210.3
[M+Na]+ 464.18322 215.0
[M-H]- 440.18672 219.5
[M+NH4]+ 459.22782 217.3
[M+K]+ 480.15716 210.2
[M+H-H2O]+ 424.19126 199.1
[M+HCOO]- 486.19220 228.1
[M+CH3COO]- 500.20785 233.1
[M+Na-2H]- 462.16867 211.7
[M]+ 441.19345 212.4
[M]- 441.19455 212.4
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