PubChemLite - Almorexant (C29H31F3N2O3)

Structural Information

Molecular Formula

SMILES

CNC(=O)[C@@H](C1=CC=CC=C1)N2CCC3=CC(=C(C=C3[C@@H]2CCC4=CC=C(C=C4)C(F)(F)F)OC)OC

InChI

InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1

InChIKey

DKMACHNQISHMDN-RPLLCQBOSA-N

Compound name

(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenylacetamide

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]+	513.23598	223.9
[M+Na]+	535.21792	233.3
[M+NH4]+	530.26252	227.4
[M+K]+	551.19186	226.2
[M-H]-	511.22142	224.7
[M+Na-2H]-	533.20337	228.0
[M]+	512.22815	225.2
[M]-	512.22925	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.23598

223.9

[M+Na]+

535.21792

233.3

[M+NH4]+

530.26252

227.4

[M+K]+

551.19186

226.2

[M-H]-

511.22142

224.7

[M+Na-2H]-

533.20337

228.0

[M]+

512.22815

225.2

[M]-

512.22925

225.2

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

Almorexant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe