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 215.9
[M+Na]+ 490.21999 220.6
[M-H]- 466.22349 216.1
[M+NH4]+ 485.26459 223.1
[M+K]+ 506.19393 214.9
[M+H-H2O]+ 450.22803 208.0
[M+HCOO]- 512.22897 223.9
[M+CH3COO]- 526.24462 230.4
[M+Na-2H]- 488.20544 214.5
[M]+ 467.23022 216.6
[M]- 467.23132 216.6
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.