PubChemLite - Brn 5195716 (C29H28N2O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2CC(=CC3=NNC(=O)C23)C4=C(C=C(C=C4OC)OC)O)OCC5=CC=CC=C5

InChI

InChI=1S/C29H28N2O6/c1-34-20-14-23(32)27(26(15-20)36-3)19-11-21(28-22(12-19)30-31-29(28)33)18-9-10-24(35-2)25(13-18)37-16-17-7-5-4-6-8-17/h4-10,12-15,21,28,32H,11,16H2,1-3H3,(H,31,33)

InChIKey

SVHYFPAWBYDYHW-UHFFFAOYSA-N

Compound name

6-(2-hydroxy-4,6-dimethoxyphenyl)-4-(4-methoxy-3-phenylmethoxyphenyl)-2,3a,4,5-tetrahydroindazol-3-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]+	501.20201	222.1
[M+Na]+	523.18395	228.3
[M-H]-	499.18745	230.9
[M+NH4]+	518.22855	226.8
[M+K]+	539.15789	222.6
[M+H-H2O]+	483.19199	209.8
[M+HCOO]-	545.19293	236.2
[M+CH3COO]-	559.20858	228.8
[M+Na-2H]-	521.16940	218.9
[M]+	500.19418	225.4
[M]-	500.19528	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.20201

222.1

[M+Na]+

523.18395

228.3

[M-H]-

499.18745

230.9

[M+NH4]+

518.22855

226.8

[M+K]+

539.15789

222.6

[M+H-H2O]+

483.19199

209.8

[M+HCOO]-

545.19293

236.2

[M+CH3COO]-

559.20858

228.8

[M+Na-2H]-

521.16940

218.9

[M]+

500.19418

225.4

[M]-

500.19528

225.4

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

Brn 5195716

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe