PubChemLite - Penigequinolone a (C27H33NO6)

Structural Information

Molecular Formula

SMILES

C[C@]1(CCC(CO1)(C)C)/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/C27H33NO6/c1-25(2)14-15-26(3,34-16-25)13-12-17-6-11-20-21(22(17)29)27(31,23(33-5)24(30)28-20)18-7-9-19(32-4)10-8-18/h6-13,23,29,31H,14-16H2,1-5H3,(H,28,30)/b13-12+/t23-,26+,27+/m0/s1

InChIKey

CVWJKBJRSZXDIW-WIAMJCSFSA-N

Compound name

(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(2S)-2,5,5-trimethyloxan-2-yl]ethenyl]-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]+	468.23805	211.2
[M+Na]+	490.21999	223.2
[M+NH4]+	485.26459	220.1
[M+K]+	506.19393	211.6
[M-H]-	466.22349	215.8
[M+Na-2H]-	488.20544	218.4
[M]+	467.23022	214.6
[M]-	467.23132	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.23805

211.2

[M+Na]+

490.21999

223.2

[M+NH4]+

485.26459

220.1

[M+K]+

506.19393

211.6

[M-H]-

466.22349

215.8

[M+Na-2H]-

488.20544

218.4

[M]+

467.23022

214.6

[M]-

467.23132

214.6

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

Penigequinolone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe