CID 54689273

(2s)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-isopropyl-5-(n-propylanilino)-3h-pyran-6-one

Structural Information

Molecular Formula
C25H31NO4
SMILES
CCCN(C1=CC=CC=C1)C2=C(C[C@@](OC2=O)(CCC3=CC=C(C=C3)O)C(C)C)O
InChI
InChI=1S/C25H31NO4/c1-4-16-26(20-8-6-5-7-9-20)23-22(28)17-25(18(2)3,30-24(23)29)15-14-19-10-12-21(27)13-11-19/h5-13,18,27-28H,4,14-17H2,1-3H3/t25-/m0/s1
InChIKey
LEDXYIDUXKHTJP-VWLOTQADSA-N
Compound name
(2S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-5-(N-propylanilino)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.2253 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.23258 202.6
[M+Na]+ 432.21452 206.4
[M-H]- 408.21802 210.9
[M+NH4]+ 427.25912 212.4
[M+K]+ 448.18846 203.8
[M+H-H2O]+ 392.22256 193.1
[M+HCOO]- 454.22350 219.1
[M+CH3COO]- 468.23915 227.8
[M+Na-2H]- 430.19997 202.1
[M]+ 409.22475 203.8
[M]- 409.22585 203.8
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.