CID 54689276

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

Structural Information

Molecular Formula
C26H33NO4
SMILES
CCCCN(C1=CC=CC=C1)C2=C(C[C@@](OC2=O)(CCC3=CC=C(C=C3)O)C(C)C)O
InChI
InChI=1S/C26H33NO4/c1-4-5-17-27(21-9-7-6-8-10-21)24-23(29)18-26(19(2)3,31-25(24)30)16-15-20-11-13-22(28)14-12-20/h6-14,19,28-29H,4-5,15-18H2,1-3H3/t26-/m0/s1
InChIKey
NTDXPVZQQSGYLX-SANMLTNESA-N
Compound name
(2S)-5-(N-butylanilino)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.24097 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.24825 207.1
[M+Na]+ 446.23019 210.4
[M-H]- 422.23369 215.1
[M+NH4]+ 441.27479 216.2
[M+K]+ 462.20413 207.5
[M+H-H2O]+ 406.23823 197.3
[M+HCOO]- 468.23917 223.2
[M+CH3COO]- 482.25482 230.7
[M+Na-2H]- 444.21564 206.0
[M]+ 423.24042 208.5
[M]- 423.24152 208.5
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.