PubChemLite - Chembl1182094 (C31H32NO4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)CC2=C3C=CC(=C(C3=C[N+]4=C2C5=CC6=C(C=C5CC4)OCO6)OC)OC

InChI

InChI=1S/C31H32NO4/c1-31(2,3)21-8-6-19(7-9-21)14-24-22-10-11-26(33-4)30(34-5)25(22)17-32-13-12-20-15-27-28(36-18-35-27)16-23(20)29(24)32/h6-11,15-17H,12-14,18H2,1-5H3/q+1

InChIKey

KOYOPIKZUCOWJM-UHFFFAOYSA-N

Compound name

21-[(4-tert-butylphenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene

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]+	483.24040	227.2
[M+Na]+	505.22234	234.2
[M-H]-	481.22584	237.0
[M+NH4]+	500.26694	235.8
[M+K]+	521.19628	225.2
[M+H-H2O]+	465.23038	218.6
[M+HCOO]-	527.23132	236.6
[M+CH3COO]-	541.24697	236.9
[M+Na-2H]-	503.20779	231.1
[M]+	482.23257	231.8
[M]-	482.23367	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.24040

227.2

[M+Na]+

505.22234

234.2

[M-H]-

481.22584

237.0

[M+NH4]+

500.26694

235.8

[M+K]+

521.19628

225.2

[M+H-H2O]+

465.23038

218.6

[M+HCOO]-

527.23132

236.6

[M+CH3COO]-

541.24697

236.9

[M+Na-2H]-

503.20779

231.1

[M]+

482.23257

231.8

[M]-

482.23367

231.8

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

Chembl1182094

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe