Yaequinolone d (C27H33NO7)

Structural Information

Molecular Formula

SMILES

CC1(CCC(OC1O)(C)/C=C/C2=C(C3=C(C=C2)NC(=O)[C@@H]([C@]3(C4=CC=C(C=C4)OC)O)OC)O)C

InChI

InChI=1S/C27H33NO7/c1-25(2)14-15-26(3,35-24(25)31)13-12-16-6-11-19-20(21(16)29)27(32,22(34-5)23(30)28-19)17-7-9-18(33-4)10-8-17/h6-13,22,24,29,31-32H,14-15H2,1-5H3,(H,28,30)/b13-12+/t22-,24?,26?,27+/m0/s1

InChIKey

XEODWAJPLQOYPN-XARLSHHXSA-N

Compound name

(3R,4R)-4,5-dihydroxy-6-[(E)-2-(6-hydroxy-2,5,5-trimethyloxan-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	216.5
[M+Na]+	506.214918	223.3
[M-H]-	482.218424	221.0
[M+NH4]+	501.259523	225.7
[M+K]+	522.188858	220.1
[M+H-H2O]+	466.222960	207.5
[M+HCOO]-	528.223901	223.1
[M+CH3COO]-	542.239551	232.9
[M+Na-2H]-	504.200366	216.8
[M]+	483.22515142	216.6
[M]-	483.22624858	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.232976

216.5

[M+Na]+

506.214918

223.3

[M-H]-

482.218424

221.0

[M+NH4]+

501.259523

225.7

[M+K]+

522.188858

220.1

[M+H-H2O]+

466.222960

207.5

[M+HCOO]-

528.223901

223.1

[M+CH3COO]-

542.239551

232.9

[M+Na-2H]-

504.200366

216.8

[M]+

483.22515142

216.6

[M]-

483.22624858

216.6

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

Yaequinolone d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe