PubChemLite - Fkb-001 (C35H42F2N2O6)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCC3=CC=CC=C3)CCCC4=CN=CC=C4)(F)F

InChI

InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1

InChIKey

NBYCDVVSYOMFMS-VMPREFPWSA-N

Compound name

[(4S)-1-phenyl-7-pyridin-3-ylheptan-4-yl] (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate

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]+	625.30838	253.5
[M+Na]+	647.29032	252.3
[M-H]-	623.29382	257.8
[M+NH4]+	642.33492	250.1
[M+K]+	663.26426	248.0
[M+H-H2O]+	607.29836	237.0
[M+HCOO]-	669.29930	260.2
[M+CH3COO]-	683.31495	263.6
[M+Na-2H]-	645.27577	247.0
[M]+	624.30055	254.3
[M]-	624.30165	254.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.30838

253.5

[M+Na]+

647.29032

252.3

[M-H]-

623.29382

257.8

[M+NH4]+

642.33492

250.1

[M+K]+

663.26426

248.0

[M+H-H2O]+

607.29836

237.0

[M+HCOO]-

669.29930

260.2

[M+CH3COO]-

683.31495

263.6

[M+Na-2H]-

645.27577

247.0

[M]+

624.30055

254.3

[M]-

624.30165

254.3

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

Fkb-001

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe