Yaequinolone c (C27H33NO7)

Structural Information

Molecular Formula

SMILES

CC1(CCC(O1)C(C)(C)O)/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/C27H33NO7/c1-25(2,31)20-13-15-26(3,35-20)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

UUEDXFOVEZEJLQ-RPJCIHFCSA-N

Compound name

(3R,4R)-4,5-dihydroxy-6-[(E)-2-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	484.232976	216.2
[M+Na]+	506.214918	221.9
[M-H]-	482.218424	221.0
[M+NH4]+	501.259523	225.2
[M+K]+	522.188858	218.4
[M+H-H2O]+	466.222960	209.3
[M+HCOO]-	528.223901	223.6
[M+CH3COO]-	542.239551	231.3
[M+Na-2H]-	504.200366	215.9
[M]+	483.22515142	217.0
[M]-	483.22624858	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.232976

216.2

[M+Na]+

506.214918

221.9

[M-H]-

482.218424

221.0

[M+NH4]+

501.259523

225.2

[M+K]+

522.188858

218.4

[M+H-H2O]+

466.222960

209.3

[M+HCOO]-

528.223901

223.6

[M+CH3COO]-

542.239551

231.3

[M+Na-2H]-

504.200366

215.9

[M]+

483.22515142

217.0

[M]-

483.22624858

217.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Yaequinolone c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe