PubChemLite - Incb3344 (C29H34F3N3O6)

Structural Information

Molecular Formula

SMILES

CCO[C@H]1CN(C[C@@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)C3CCC(CC3)(C4=CC5=C(C=C4)OCO5)O

InChI

InChI=1S/C29H34F3N3O6/c1-2-39-25-16-35(21-8-10-28(38,11-9-21)19-6-7-23-24(13-19)41-17-40-23)15-22(25)34-26(36)14-33-27(37)18-4-3-5-20(12-18)29(30,31)32/h3-7,12-13,21-22,25,38H,2,8-11,14-17H2,1H3,(H,33,37)(H,34,36)/t21?,22-,25-,28?/m0/s1

InChIKey

MZEOSVPWMSEFPW-XYCDVDSTSA-N

Compound name

N-[2-[[(3S,4S)-1-[4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

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]+	578.24728	231.5
[M+Na]+	600.22922	232.1
[M-H]-	576.23272	238.6
[M+NH4]+	595.27382	235.1
[M+K]+	616.20316	230.3
[M+H-H2O]+	560.23726	221.1
[M+HCOO]-	622.23820	238.0
[M+CH3COO]-	636.25385	254.6
[M+Na-2H]-	598.21467	227.0
[M]+	577.23945	226.1
[M]-	577.24055	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.24728

231.5

[M+Na]+

600.22922

232.1

[M-H]-

576.23272

238.6

[M+NH4]+

595.27382

235.1

[M+K]+

616.20316

230.3

[M+H-H2O]+

560.23726

221.1

[M+HCOO]-

622.23820

238.0

[M+CH3COO]-

636.25385

254.6

[M+Na-2H]-

598.21467

227.0

[M]+

577.23945

226.1

[M]-

577.24055

226.1

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

Incb3344

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe