PubChemLite - Z-phe-gser-z (C27H29N3O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)NC(CO)NC(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C27H29N3O6/c31-17-24(30-27(34)36-19-22-14-8-3-9-15-22)29-25(32)23(16-20-10-4-1-5-11-20)28-26(33)35-18-21-12-6-2-7-13-21/h1-15,23-24,31H,16-19H2,(H,28,33)(H,29,32)(H,30,34)/t23-,24?/m0/s1

InChIKey

ODFAEFHPGFHLFT-UXMRNZNESA-N

Compound name

benzyl N-[(2S)-1-[[2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]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]+	492.21291	215.6
[M+Na]+	514.19485	212.9
[M-H]-	490.19835	221.7
[M+NH4]+	509.23945	218.8
[M+K]+	530.16879	211.0
[M+H-H2O]+	474.20289	203.8
[M+HCOO]-	536.20383	234.9
[M+CH3COO]-	550.21948	241.2
[M+Na-2H]-	512.18030	215.5
[M]+	491.20508	215.1
[M]-	491.20618	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.21291

215.6

[M+Na]+

514.19485

212.9

[M-H]-

490.19835

221.7

[M+NH4]+

509.23945

218.8

[M+K]+

530.16879

211.0

[M+H-H2O]+

474.20289

203.8

[M+HCOO]-

536.20383

234.9

[M+CH3COO]-

550.21948

241.2

[M+Na-2H]-

512.18030

215.5

[M]+

491.20508

215.1

[M]-

491.20618

215.1

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

Z-phe-gser-z

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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