PubChemLite - Biricodar (C34H41N3O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H41N3O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3/t28-/m0/s1

InChIKey

CGVWPQOFHSAKRR-NDEPHWFRSA-N

Compound name

1,7-dipyridin-3-ylheptan-4-yl (2S)-1-[2-oxo-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]+	604.30171	245.6
[M+Na]+	626.28365	243.8
[M-H]-	602.28715	251.4
[M+NH4]+	621.32825	241.4
[M+K]+	642.25759	240.6
[M+H-H2O]+	586.29169	230.0
[M+HCOO]-	648.29263	254.4
[M+CH3COO]-	662.30828	260.3
[M+Na-2H]-	624.26910	239.3
[M]+	603.29388	249.0
[M]-	603.29498	249.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.30171

245.6

[M+Na]+

626.28365

243.8

[M-H]-

602.28715

251.4

[M+NH4]+

621.32825

241.4

[M+K]+

642.25759

240.6

[M+H-H2O]+

586.29169

230.0

[M+HCOO]-

648.29263

254.4

[M+CH3COO]-

662.30828

260.3

[M+Na-2H]-

624.26910

239.3

[M]+

603.29388

249.0

[M]-

603.29498

249.0

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

Biricodar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe