CID 54690948

Phenprocoumon phbuconh deriv.

Structural Information

Molecular Formula
C29H29NO4
SMILES
CCC(C1=CC(=CC=C1)NC(=O)CCCCC2=CC=CC=C2)C3=C(C4=CC=CC=C4OC3=O)O
InChI
InChI=1S/C29H29NO4/c1-2-23(27-28(32)24-16-7-8-17-25(24)34-29(27)33)21-14-10-15-22(19-21)30-26(31)18-9-6-13-20-11-4-3-5-12-20/h3-5,7-8,10-12,14-17,19,23,32H,2,6,9,13,18H2,1H3,(H,30,31)
InChIKey
VVTOYSBZZFUIAP-UHFFFAOYSA-N
Compound name
N-[3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]phenyl]-5-phenylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

455.20966 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.21694 214.8
[M+Na]+ 478.19888 219.0
[M-H]- 454.20238 223.7
[M+NH4]+ 473.24348 221.1
[M+K]+ 494.17282 214.0
[M+H-H2O]+ 438.20692 203.4
[M+HCOO]- 500.20786 232.2
[M+CH3COO]- 514.22351 236.0
[M+Na-2H]- 476.18433 215.6
[M]+ 455.20911 217.2
[M]- 455.21021 217.2
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