CID 165368743

Chebi:193561

Structural Information

Molecular Formula
C27H31NO6
SMILES
C/C(=C\CC1C(O1)(C)C)/C=C/C2=C(C3=C(C=C2)NC(=O)[C@@H]([C@]3(C4=CC=C(C=C4)OC)O)OC)O
InChI
InChI=1S/C27H31NO6/c1-16(7-15-21-26(2,3)34-21)6-8-17-9-14-20-22(23(17)29)27(31,24(33-5)25(30)28-20)18-10-12-19(32-4)13-11-18/h6-14,21,24,29,31H,15H2,1-5H3,(H,28,30)/b8-6+,16-7+/t21?,24-,27+/m0/s1
InChIKey
BJXAHPRMTWSZRG-MKGCGASNSA-N
Compound name
(3R,4R)-6-[(1E,3E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpenta-1,3-dienyl]-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

465.21515 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.22243 212.8
[M+Na]+ 488.20437 226.5
[M+NH4]+ 483.24897 220.4
[M+K]+ 504.17831 218.4
[M-H]- 464.20787 223.7
[M+Na-2H]- 486.18982 220.3
[M]+ 465.21460 219.3
[M]- 465.21570 219.3
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.