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]+ 484.232976 215.2
[M+Na]+ 506.214918 223.1
[M-H]- 482.218424 220.4
[M+NH4]+ 501.259523 218.4
[M+K]+ 522.188858 219.8
[M+H-H2O]+ 466.222960 208.7
[M+HCOO]- 528.223901 223.1
[M+CH3COO]- 542.239551 234.1
[M+Na-2H]- 504.200366 217.1
[M]+ 483.22515142 222.2
[M]- 483.22624858 222.2
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.