PubChemLite - Yaequinolone e (C22H23NO5)

Structural Information

Molecular Formula

SMILES

CC(=C)/C=C/C1=C(C2=C(C=C1)NC(=O)[C@@H]([C@]2(C3=CC=C(C=C3)OC)O)OC)O

InChI

InChI=1S/C22H23NO5/c1-13(2)5-6-14-7-12-17-18(19(14)24)22(26,20(28-4)21(25)23-17)15-8-10-16(27-3)11-9-15/h5-12,20,24,26H,1H2,2-4H3,(H,23,25)/b6-5+/t20-,22+/m0/s1

InChIKey

QBZBACCGHXCJIP-KJXQILNXSA-N

Compound name

(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(1E)-3-methylbuta-1,3-dienyl]-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]+	382.16490	190.9
[M+Na]+	404.14684	198.4
[M-H]-	380.15034	193.3
[M+NH4]+	399.19144	202.5
[M+K]+	420.12078	192.6
[M+H-H2O]+	364.15488	183.0
[M+HCOO]-	426.15582	203.8
[M+CH3COO]-	440.17147	215.6
[M+Na-2H]-	402.13229	190.9
[M]+	381.15707	190.9
[M]-	381.15817	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.16490

190.9

[M+Na]+

404.14684

198.4

[M-H]-

380.15034

193.3

[M+NH4]+

399.19144

202.5

[M+K]+

420.12078

192.6

[M+H-H2O]+

364.15488

183.0

[M+HCOO]-

426.15582

203.8

[M+CH3COO]-

440.17147

215.6

[M+Na-2H]-

402.13229

190.9

[M]+

381.15707

190.9

[M]-

381.15817

190.9

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

Yaequinolone e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe