PubChemLite - St 565 (C25H33NO4)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(CN(CC2CC2)C3CCC4=CC(=C(C=C4C3)OC)OC)O

InChI

InChI=1S/C25H33NO4/c1-28-22-10-7-18(8-11-22)23(27)16-26(15-17-4-5-17)21-9-6-19-13-24(29-2)25(30-3)14-20(19)12-21/h7-8,10-11,13-14,17,21,23,27H,4-6,9,12,15-16H2,1-3H3

InChIKey

APQVOKJOCBOEJE-UHFFFAOYSA-N

Compound name

2-[cyclopropylmethyl-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-1-(4-methoxyphenyl)ethanol

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]+	412.24825	195.3
[M+Na]+	434.23019	199.7
[M-H]-	410.23369	204.7
[M+NH4]+	429.27479	201.6
[M+K]+	450.20413	196.2
[M+H-H2O]+	394.23823	186.1
[M+HCOO]-	456.23917	212.9
[M+CH3COO]-	470.25482	232.3
[M+Na-2H]-	432.21564	195.0
[M]+	411.24042	200.2
[M]-	411.24152	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.24825

195.3

[M+Na]+

434.23019

199.7

[M-H]-

410.23369

204.7

[M+NH4]+

429.27479

201.6

[M+K]+

450.20413

196.2

[M+H-H2O]+

394.23823

186.1

[M+HCOO]-

456.23917

212.9

[M+CH3COO]-

470.25482

232.3

[M+Na-2H]-

432.21564

195.0

[M]+

411.24042

200.2

[M]-

411.24152

200.2

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

St 565

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe