CID 123131766

(3r,4r)-4,5-dihydroxy-6-((e)-3-hydroxy-3,7-dimethylocta-1,6-dien-1-yl)-3-methoxy-4-(4-methoxyphenyl)-3,4-dihydroquinolin-2(1h)-one

Structural Information

Molecular Formula
C27H33NO6
SMILES
CC(=CCCC(C)(/C=C/C1=C(C2=C(C=C1)NC(=O)[C@@H]([C@]2(C3=CC=C(C=C3)OC)O)OC)O)O)C
InChI
InChI=1S/C27H33NO6/c1-17(2)7-6-15-26(3,31)16-14-18-8-13-21-22(23(18)29)27(32,24(34-5)25(30)28-21)19-9-11-20(33-4)12-10-19/h7-14,16,24,29,31-32H,6,15H2,1-5H3,(H,28,30)/b16-14+/t24-,26?,27+/m0/s1
InChIKey
MVLMGUZQNIKFDI-VQVNFTCJSA-N
Compound name
(3R,4R)-4,5-dihydroxy-6-[(1E)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.23077 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.23805 214.7
[M+Na]+ 490.21999 224.4
[M+NH4]+ 485.26459 218.8
[M+K]+ 506.19393 217.7
[M-H]- 466.22349 214.0
[M+Na-2H]- 488.20544 217.0
[M]+ 467.23022 215.7
[M]- 467.23132 215.7
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.