CID 16091461

Yaequinolone d

Structural Information

Molecular Formula
C27H33NO7
SMILES
CC1(CCC(OC1O)(C)/C=C/C2=C(C3=C(C=C2)NC(=O)[C@@H]([C@]3(C4=CC=C(C=C4)OC)O)OC)O)C
InChI
InChI=1S/C27H33NO7/c1-25(2)14-15-26(3,35-24(25)31)13-12-16-6-11-19-20(21(16)29)27(32,22(34-5)23(30)28-19)17-7-9-18(33-4)10-8-17/h6-13,22,24,29,31-32H,14-15H2,1-5H3,(H,28,30)/b13-12+/t22-,24?,26?,27+/m0/s1
InChIKey
XEODWAJPLQOYPN-XARLSHHXSA-N
Compound name
(3R,4R)-4,5-dihydroxy-6-[(E)-2-(6-hydroxy-2,5,5-trimethyloxan-2-yl)ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.2257 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.23298 213.6
[M+Na]+ 506.21492 224.8
[M+NH4]+ 501.25952 221.5
[M+K]+ 522.18886 214.4
[M-H]- 482.21842 217.3
[M+Na-2H]- 504.20037 219.7
[M]+ 483.22515 216.5
[M]- 483.22625 216.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.