PubChemLite - 2-ethoxy-4-(3-((s)-3-methy-1-(2-piperidin-1-yl-phenyl)-butylamino)-2-oxo-propyl)-benzoic acid ethyl ester (C29H40N2O4)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)OCC

InChI

InChI=1S/C29H40N2O4/c1-5-34-27-19-22(14-15-24(27)29(33)35-6-2)20-28(32)30-25(18-21(3)4)23-12-8-9-13-26(23)31-16-10-7-11-17-31/h8-9,12-15,19,21,25H,5-7,10-11,16-18,20H2,1-4H3,(H,30,32)/t25-/m0/s1

InChIKey

FTCMVLQJMIXDSI-VWLOTQADSA-N

Compound name

ethyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]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]+	481.30608	222.0
[M+Na]+	503.28802	220.8
[M-H]-	479.29152	227.7
[M+NH4]+	498.33262	226.6
[M+K]+	519.26196	217.3
[M+H-H2O]+	463.29606	210.2
[M+HCOO]-	525.29700	234.9
[M+CH3COO]-	539.31265	243.4
[M+Na-2H]-	501.27347	215.8
[M]+	480.29825	221.8
[M]-	480.29935	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.30608

222.0

[M+Na]+

503.28802

220.8

[M-H]-

479.29152

227.7

[M+NH4]+

498.33262

226.6

[M+K]+

519.26196

217.3

[M+H-H2O]+

463.29606

210.2

[M+HCOO]-

525.29700

234.9

[M+CH3COO]-

539.31265

243.4

[M+Na-2H]-

501.27347

215.8

[M]+

480.29825

221.8

[M]-

480.29935

221.8

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

2-ethoxy-4-(3-((s)-3-methy-1-(2-piperidin-1-yl-phenyl)-butylamino)-2-oxo-propyl)-benzoic acid ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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