CID 54689278

3-({4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-6-isopropyl-2-oxo-5,6-dihydro-2h-pyran-3-yl}-phenyl-amino)-propionitrile

Structural Information

Molecular Formula
C25H28N2O4
SMILES
CC(C)[C@@]1(CC(=C(C(=O)O1)N(CCC#N)C2=CC=CC=C2)O)CCC3=CC=C(C=C3)O
InChI
InChI=1S/C25H28N2O4/c1-18(2)25(14-13-19-9-11-21(28)12-10-19)17-22(29)23(24(30)31-25)27(16-6-15-26)20-7-4-3-5-8-20/h3-5,7-12,18,28-29H,6,13-14,16-17H2,1-2H3/t25-/m0/s1
InChIKey
HKFXRIXXMJRKBC-VWLOTQADSA-N
Compound name
3-(N-[(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]anilino)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.2049 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.21218 207.3
[M+Na]+ 443.19412 214.2
[M-H]- 419.19762 213.5
[M+NH4]+ 438.23872 215.3
[M+K]+ 459.16806 208.5
[M+H-H2O]+ 403.20216 191.7
[M+HCOO]- 465.20310 220.6
[M+CH3COO]- 479.21875 236.3
[M+Na-2H]- 441.17957 206.2
[M]+ 420.20435 202.8
[M]- 420.20545 202.8
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.