PubChemLite - [1-(3-hydroxy-2-oxo-1-phenethyl-propylcarbamoyl)2-phenyl-ethyl]-carbamic acid pyridin-4-ylmethyl ester (C27H29N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17,23-24,31H,13-14,16,18-19H2,(H,29,33)(H,30,34)/t23-,24-/m0/s1

InChIKey

QCUBCTPTNWPFBC-ZEQRLZLVSA-N

Compound name

pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenylpentan-3-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]+	476.21800	213.8
[M+Na]+	498.19994	212.0
[M-H]-	474.20344	218.6
[M+NH4]+	493.24454	216.6
[M+K]+	514.17388	208.6
[M+H-H2O]+	458.20798	201.7
[M+HCOO]-	520.20892	230.6
[M+CH3COO]-	534.22457	237.4
[M+Na-2H]-	496.18539	213.2
[M]+	475.21017	213.3
[M]-	475.21127	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.21800

213.8

[M+Na]+

498.19994

212.0

[M-H]-

474.20344

218.6

[M+NH4]+

493.24454

216.6

[M+K]+

514.17388

208.6

[M+H-H2O]+

458.20798

201.7

[M+HCOO]-

520.20892

230.6

[M+CH3COO]-

534.22457

237.4

[M+Na-2H]-

496.18539

213.2

[M]+

475.21017

213.3

[M]-

475.21127

213.3

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

[1-(3-hydroxy-2-oxo-1-phenethyl-propylcarbamoyl)2-phenyl-ethyl]-carbamic acid pyridin-4-ylmethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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