PubChemLite - 885340-11-4 (C32H34F3N3O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CC1=CC2=C(C(=C1)C#N)N(CC2)CCCOC(=O)C3=CC=CC=C3)NCCOC4=CC=CC=C4OCC(F)(F)F

InChI

InChI=1S/C32H34F3N3O4/c1-23(37-13-17-40-28-10-5-6-11-29(28)42-22-32(33,34)35)18-24-19-26-12-15-38(30(26)27(20-24)21-36)14-7-16-41-31(39)25-8-3-2-4-9-25/h2-6,8-11,19-20,23,37H,7,12-18,22H2,1H3/t23-/m1/s1

InChIKey

HUKYYZXALLLJJL-HSZRJFAPSA-N

Compound name

3-[7-cyano-5-[(2R)-2-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethylamino]propyl]-2,3-dihydroindol-1-yl]propyl benzoate

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]+	582.25738	240.3
[M+Na]+	604.23932	244.9
[M-H]-	580.24282	241.4
[M+NH4]+	599.28392	242.8
[M+K]+	620.21326	236.0
[M+H-H2O]+	564.24736	220.1
[M+HCOO]-	626.24830	249.3
[M+CH3COO]-	640.26395	261.9
[M+Na-2H]-	602.22477	235.4
[M]+	581.24955	235.8
[M]-	581.25065	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.25738

240.3

[M+Na]+

604.23932

244.9

[M-H]-

580.24282

241.4

[M+NH4]+

599.28392

242.8

[M+K]+

620.21326

236.0

[M+H-H2O]+

564.24736

220.1

[M+HCOO]-

626.24830

249.3

[M+CH3COO]-

640.26395

261.9

[M+Na-2H]-

602.22477

235.4

[M]+

581.24955

235.8

[M]-

581.25065

235.8

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

885340-11-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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