PubChemLite - N-(n-(p-methoxybenzoyl)phenylalanyl)-4-(p-anisidino)butyric acid (C28H30N2O6)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N(CCCC(=O)O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C28H30N2O6/c1-35-23-14-10-21(11-15-23)27(33)29-25(19-20-7-4-3-5-8-20)28(34)30(18-6-9-26(31)32)22-12-16-24(36-2)17-13-22/h3-5,7-8,10-17,25H,6,9,18-19H2,1-2H3,(H,29,33)(H,31,32)/t25-/m0/s1

InChIKey

NVJRROHAYKJZIV-VWLOTQADSA-N

Compound name

4-(4-methoxy-N-[(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoyl]anilino)butanoic acid

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]+	491.21768	219.1
[M+Na]+	513.19962	218.9
[M-H]-	489.20312	227.1
[M+NH4]+	508.24422	223.7
[M+K]+	529.17356	217.4
[M+H-H2O]+	473.20766	207.4
[M+HCOO]-	535.20860	238.4
[M+CH3COO]-	549.22425	245.3
[M+Na-2H]-	511.18507	216.5
[M]+	490.20985	222.5
[M]-	490.21095	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.21768

219.1

[M+Na]+

513.19962

218.9

[M-H]-

489.20312

227.1

[M+NH4]+

508.24422

223.7

[M+K]+

529.17356

217.4

[M+H-H2O]+

473.20766

207.4

[M+HCOO]-

535.20860

238.4

[M+CH3COO]-

549.22425

245.3

[M+Na-2H]-

511.18507

216.5

[M]+

490.20985

222.5

[M]-

490.21095

222.5

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

N-(n-(p-methoxybenzoyl)phenylalanyl)-4-(p-anisidino)butyric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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