PubChemLite - Chebi:193561 (C27H31NO6)

Structural Information

Molecular Formula

SMILES

C/C(=C\CC1C(O1)(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/C27H31NO6/c1-16(7-15-21-26(2,3)34-21)6-8-17-9-14-20-22(23(17)29)27(31,24(33-5)25(30)28-20)18-10-12-19(32-4)13-11-18/h6-14,21,24,29,31H,15H2,1-5H3,(H,28,30)/b8-6+,16-7+/t21?,24-,27+/m0/s1

InChIKey

BJXAHPRMTWSZRG-MKGCGASNSA-N

Compound name

(3R,4R)-6-[(1E,3E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpenta-1,3-dienyl]-4,5-dihydroxy-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]+	466.22243	211.6
[M+Na]+	488.20437	220.2
[M-H]-	464.20787	218.0
[M+NH4]+	483.24897	216.2
[M+K]+	504.17831	215.9
[M+H-H2O]+	448.21241	204.4
[M+HCOO]-	510.21335	221.7
[M+CH3COO]-	524.22900	233.0
[M+Na-2H]-	486.18982	211.0
[M]+	465.21460	217.8
[M]-	465.21570	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.22243

211.6

[M+Na]+

488.20437

220.2

[M-H]-

464.20787

218.0

[M+NH4]+

483.24897

216.2

[M+K]+

504.17831

215.9

[M+H-H2O]+

448.21241

204.4

[M+HCOO]-

510.21335

221.7

[M+CH3COO]-

524.22900

233.0

[M+Na-2H]-

486.18982

211.0

[M]+

465.21460

217.8

[M]-

465.21570

217.8

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

Chebi:193561

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe