PubChemLite - N-(r-carboxy-ethyl)-alpha-(s)-(2-phenylethyl) (C37H44N4O3)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC=C(C=C1)C(=O)N(CC2=CC=C(C=C2)C3=CC=C(C=C3)CC(=O)OC)C4CCN(CC4)CC5=NC=CN5

InChI

InChI=1S/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39)

InChIKey

JJVQUUYZGJWBPW-UHFFFAOYSA-N

Compound name

methyl 2-[4-[4-[[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-(4-pentylbenzoyl)amino]methyl]phenyl]phenyl]acetate

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]+	593.34868	247.2
[M+Na]+	615.33062	245.2
[M-H]-	591.33412	256.2
[M+NH4]+	610.37522	245.1
[M+K]+	631.30456	238.0
[M+H-H2O]+	575.33866	231.6
[M+HCOO]-	637.33960	258.2
[M+CH3COO]-	651.35525	261.0
[M+Na-2H]-	613.31607	239.7
[M]+	592.34085	245.0
[M]-	592.34195	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.34868

247.2

[M+Na]+

615.33062

245.2

[M-H]-

591.33412

256.2

[M+NH4]+

610.37522

245.1

[M+K]+

631.30456

238.0

[M+H-H2O]+

575.33866

231.6

[M+HCOO]-

637.33960

258.2

[M+CH3COO]-

651.35525

261.0

[M+Na-2H]-

613.31607

239.7

[M]+

592.34085

245.0

[M]-

592.34195

245.0

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

N-(r-carboxy-ethyl)-alpha-(s)-(2-phenylethyl)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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