CID 54690943

Phenprocoumon buconh deriv.

Structural Information

Molecular Formula
C23H25NO4
SMILES
CCCCC(=O)NC1=CC=CC(=C1)C(CC)C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C23H25NO4/c1-3-5-13-20(25)24-16-10-8-9-15(14-16)17(4-2)21-22(26)18-11-6-7-12-19(18)28-23(21)27/h6-12,14,17,26H,3-5,13H2,1-2H3,(H,24,25)
InChIKey
NWACDOVBARTUEB-UHFFFAOYSA-N
Compound name
N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

379.17834 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.18562 193.3
[M+Na]+ 402.16756 199.3
[M-H]- 378.17106 200.0
[M+NH4]+ 397.21216 203.7
[M+K]+ 418.14150 195.5
[M+H-H2O]+ 362.17560 184.1
[M+HCOO]- 424.17654 211.9
[M+CH3COO]- 438.19219 222.2
[M+Na-2H]- 400.15301 195.1
[M]+ 379.17779 196.7
[M]- 379.17889 196.7
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.