PubChemLite - Acolbifene (C29H31NO4)

Structural Information

Molecular Formula

SMILES

CC1=C([C@@H](OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)O

InChI

InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3/t29-/m0/s1

InChIKey

DUYNJNWVGIWJRI-LJAQVGFWSA-N

Compound name

(2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-7-ol

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]+	458.23258	217.0
[M+Na]+	480.21452	233.3
[M+NH4]+	475.25912	224.5
[M+K]+	496.18846	223.6
[M-H]-	456.21802	226.7
[M+Na-2H]-	478.19997	225.1
[M]+	457.22475	222.3
[M]-	457.22585	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.23258

217.0

[M+Na]+

480.21452

233.3

[M+NH4]+

475.25912

224.5

[M+K]+

496.18846

223.6

[M-H]-

456.21802

226.7

[M+Na-2H]-

478.19997

225.1

[M]+

457.22475

222.3

[M]-

457.22585

222.3

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

Acolbifene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe