CID 54719895

Phenprocoumon phetconh deriv.

Structural Information

Molecular Formula
C27H25NO4
SMILES
CCC(C1=CC(=CC=C1)NC(=O)CCC2=CC=CC=C2)C3=C(C4=CC=CC=C4OC3=O)O
InChI
InChI=1S/C27H25NO4/c1-2-21(25-26(30)22-13-6-7-14-23(22)32-27(25)31)19-11-8-12-20(17-19)28-24(29)16-15-18-9-4-3-5-10-18/h3-14,17,21,30H,2,15-16H2,1H3,(H,28,29)
InChIKey
GXRNNDSKUIUKHD-UHFFFAOYSA-N
Compound name
N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

427.17834 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.18562 205.8
[M+Na]+ 450.16756 211.0
[M-H]- 426.17106 215.2
[M+NH4]+ 445.21216 213.4
[M+K]+ 466.14150 206.3
[M+H-H2O]+ 410.17560 194.9
[M+HCOO]- 472.17654 224.0
[M+CH3COO]- 486.19219 230.2
[M+Na-2H]- 448.15301 207.7
[M]+ 427.17779 207.6
[M]- 427.17889 207.6
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