PubChemLite - R126470 (C28H29BrN2O2)

Structural Information

Molecular Formula

SMILES

CN(C)CC[C@@](C1=CC=CC=C1)([C@H](C2=CC=CC=C2)C3=C(N=C4C=CC(=CC4=C3)Br)OC)O

InChI

InChI=1S/C28H29BrN2O2/c1-31(2)17-16-28(32,22-12-8-5-9-13-22)26(20-10-6-4-7-11-20)24-19-21-18-23(29)14-15-25(21)30-27(24)33-3/h4-15,18-19,26,32H,16-17H2,1-3H3/t26-,28-/m1/s1

InChIKey

VPZIAIQZWHQVKN-IXCJQBJRSA-N

Compound name

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-1,2-diphenylbutan-2-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]+	505.14852	219.6
[M+Na]+	527.13046	225.4
[M-H]-	503.13396	229.4
[M+NH4]+	522.17506	228.5
[M+K]+	543.10440	213.3
[M+H-H2O]+	487.13850	214.7
[M+HCOO]-	549.13944	233.6
[M+CH3COO]-	563.15509	240.4
[M+Na-2H]-	525.11591	222.8
[M]+	504.14069	239.1
[M]-	504.14179	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.14852

219.6

[M+Na]+

527.13046

225.4

[M-H]-

503.13396

229.4

[M+NH4]+

522.17506

228.5

[M+K]+

543.10440

213.3

[M+H-H2O]+

487.13850

214.7

[M+HCOO]-

549.13944

233.6

[M+CH3COO]-

563.15509

240.4

[M+Na-2H]-

525.11591

222.8

[M]+

504.14069

239.1

[M]-

504.14179

239.1

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

R126470

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe