CID 54689036

3-[1-(4-hydroxy-2-oxo-2h-1-benzopyran-3-yl)propyl]-n-[2-methyl-1-[[(2-pyridinylmethyl)amino]carbonyl]butyl]benzamide

Structural Information

Molecular Formula
C31H33N3O5
SMILES
CCC(C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)C2=CC=CC(=C2)C(CC)C3=C(C4=CC=CC=C4OC3=O)O
InChI
InChI=1S/C31H33N3O5/c1-4-19(3)27(30(37)33-18-22-13-8-9-16-32-22)34-29(36)21-12-10-11-20(17-21)23(5-2)26-28(35)24-14-6-7-15-25(24)39-31(26)38/h6-17,19,23,27,35H,4-5,18H2,1-3H3,(H,33,37)(H,34,36)/t19?,23?,27-/m0/s1
InChIKey
QIHKVSBIWBQSSB-VUDGLICPSA-N
Compound name
3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

527.242 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.24928 231.2
[M+Na]+ 550.23122 232.4
[M-H]- 526.23472 238.6
[M+NH4]+ 545.27582 232.3
[M+K]+ 566.20516 229.5
[M+H-H2O]+ 510.23926 219.0
[M+HCOO]- 572.24020 245.0
[M+CH3COO]- 586.25585 253.5
[M+Na-2H]- 548.21667 229.2
[M]+ 527.24145 233.1
[M]- 527.24255 233.1
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.