PubChemLite - [1-(1-benzyl-3-hydroxy-2-oxo-propylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester (C27H28N2O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1

InChIKey

OACUXIVGLLCILS-ZEQRLZLVSA-N

Compound name

benzyl N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

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]+	461.20711	211.5
[M+Na]+	483.18905	209.9
[M-H]-	459.19255	217.6
[M+NH4]+	478.23365	216.3
[M+K]+	499.16299	206.6
[M+H-H2O]+	443.19709	200.2
[M+HCOO]-	505.19803	229.6
[M+CH3COO]-	519.21368	234.9
[M+Na-2H]-	481.17450	210.3
[M]+	460.19928	210.5
[M]-	460.20038	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.20711

211.5

[M+Na]+

483.18905

209.9

[M-H]-

459.19255

217.6

[M+NH4]+

478.23365

216.3

[M+K]+

499.16299

206.6

[M+H-H2O]+

443.19709

200.2

[M+HCOO]-

505.19803

229.6

[M+CH3COO]-

519.21368

234.9

[M+Na-2H]-

481.17450

210.3

[M]+

460.19928

210.5

[M]-

460.20038

210.5

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

[1-(1-benzyl-3-hydroxy-2-oxo-propylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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