PubChemLite - Carbobenzyloxy-l-seryl-l-phenylalanine benzyl ester (C27H28N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC(C(=O)OCC2=CC=CC=C2)NC(=O)C(CO)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C27H28N2O6/c30-17-24(29-27(33)35-19-22-14-8-3-9-15-22)25(31)28-23(16-20-10-4-1-5-11-20)26(32)34-18-21-12-6-2-7-13-21/h1-15,23-24,30H,16-19H2,(H,28,31)(H,29,33)

InChIKey

GRQLQEZXGJAFTL-UHFFFAOYSA-N

Compound name

benzyl 2-[[3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate

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]+	477.20201	213.9
[M+Na]+	499.18395	212.1
[M-H]-	475.18745	220.0
[M+NH4]+	494.22855	218.0
[M+K]+	515.15789	209.8
[M+H-H2O]+	459.19199	202.4
[M+HCOO]-	521.19293	232.1
[M+CH3COO]-	535.20858	236.4
[M+Na-2H]-	497.16940	212.9
[M]+	476.19418	214.2
[M]-	476.19528	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.20201

213.9

[M+Na]+

499.18395

212.1

[M-H]-

475.18745

220.0

[M+NH4]+

494.22855

218.0

[M+K]+

515.15789

209.8

[M+H-H2O]+

459.19199

202.4

[M+HCOO]-

521.19293

232.1

[M+CH3COO]-

535.20858

236.4

[M+Na-2H]-

497.16940

212.9

[M]+

476.19418

214.2

[M]-

476.19528

214.2

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

Carbobenzyloxy-l-seryl-l-phenylalanine benzyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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