CID 123131765

(3r,4r)-6-((e)-5-(3,3-dimethyloxiran-2-yl)-3-hydroxy-3-methylpent-1-en-1-yl)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-3,4-dihydroquinolin-2(1h)-one

Structural Information

Molecular Formula
C27H33NO7
SMILES
CC1(C(O1)CCC(C)(/C=C/C2=C(C3=C(C=C2)NC(=O)[C@@H]([C@]3(C4=CC=C(C=C4)OC)O)OC)O)O)C
InChI
InChI=1S/C27H33NO7/c1-25(2)20(35-25)13-15-26(3,31)14-12-16-6-11-19-21(22(16)29)27(32,23(34-5)24(30)28-19)17-7-9-18(33-4)10-8-17/h6-12,14,20,23,29,31-32H,13,15H2,1-5H3,(H,28,30)/b14-12+/t20?,23-,26?,27+/m0/s1
InChIKey
OKZFFGYDLFOKMX-RPJCIHFCSA-N
Compound name
(3R,4R)-6-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-hydroxy-3-methylpent-1-enyl]-4,5-dihydroxy-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

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.23298 216.9
[M+Na]+ 506.21492 229.6
[M+NH4]+ 501.25952 223.8
[M+K]+ 522.18886 222.7
[M-H]- 482.21842 226.7
[M+Na-2H]- 504.20037 224.0
[M]+ 483.22515 222.9
[M]- 483.22625 222.9
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.