PubChemLite - 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]+	484.23298	216.2
[M+Na]+	506.21492	221.9
[M-H]-	482.21842	221.0
[M+NH4]+	501.25952	225.2
[M+K]+	522.18886	218.4
[M+H-H2O]+	466.22296	209.3
[M+HCOO]-	528.22390	223.6
[M+CH3COO]-	542.23955	231.3
[M+Na-2H]-	504.20037	215.9
[M]+	483.22515	217.0
[M]-	483.22625	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.23298

216.2

[M+Na]+

506.21492

221.9

[M-H]-

482.21842

221.0

[M+NH4]+

501.25952

225.2

[M+K]+

522.18886

218.4

[M+H-H2O]+

466.22296

209.3

[M+HCOO]-

528.22390

223.6

[M+CH3COO]-

542.23955

231.3

[M+Na-2H]-

504.20037

215.9

[M]+

483.22515

217.0

[M]-

483.22625

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

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