PubChemLite - 654653-81-3 (C28H28BrFN2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H28BrFN2O2/c1-32(2)15-14-28(33,21-10-7-11-23(30)18-21)26(19-8-5-4-6-9-19)24-17-20-16-22(29)12-13-25(20)31-27(24)34-3/h4-13,16-18,26,33H,14-15H2,1-3H3/t26-,28-/m1/s1

InChIKey

TZNZMTAIOJDNJP-IXCJQBJRSA-N

Compound name

(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(3-fluorophenyl)-1-phenylbutan-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]+	523.13912	224.7
[M+Na]+	545.12106	231.3
[M-H]-	521.12456	233.5
[M+NH4]+	540.16566	233.1
[M+K]+	561.09500	218.8
[M+H-H2O]+	505.12910	218.9
[M+HCOO]-	567.13004	237.6
[M+CH3COO]-	581.14569	243.9
[M+Na-2H]-	543.10651	226.4
[M]+	522.13129	243.6
[M]-	522.13239	243.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.13912

224.7

[M+Na]+

545.12106

231.3

[M-H]-

521.12456

233.5

[M+NH4]+

540.16566

233.1

[M+K]+

561.09500

218.8

[M+H-H2O]+

505.12910

218.9

[M+HCOO]-

567.13004

237.6

[M+CH3COO]-

581.14569

243.9

[M+Na-2H]-

543.10651

226.4

[M]+

522.13129

243.6

[M]-

522.13239

243.6

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

654653-81-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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