PubChemLite - Z-tyr-gser-z (C27H29N3O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H29N3O7/c31-16-24(30-27(35)37-18-21-9-5-2-6-10-21)29-25(33)23(15-19-11-13-22(32)14-12-19)28-26(34)36-17-20-7-3-1-4-8-20/h1-14,23-24,31-32H,15-18H2,(H,28,34)(H,29,33)(H,30,35)/t23-,24-/m0/s1

InChIKey

LQZNHMRTOPMDKE-ZEQRLZLVSA-N

Compound name

benzyl N-[(1S)-2-hydroxy-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]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]+	508.20784	217.4
[M+Na]+	530.18978	214.9
[M-H]-	506.19328	222.6
[M+NH4]+	525.23438	219.4
[M+K]+	546.16372	213.4
[M+H-H2O]+	490.19782	205.8
[M+HCOO]-	552.19876	235.4
[M+CH3COO]-	566.21441	242.9
[M+Na-2H]-	528.17523	216.5
[M]+	507.20001	217.0
[M]-	507.20111	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.20784

217.4

[M+Na]+

530.18978

214.9

[M-H]-

506.19328

222.6

[M+NH4]+

525.23438

219.4

[M+K]+

546.16372

213.4

[M+H-H2O]+

490.19782

205.8

[M+HCOO]-

552.19876

235.4

[M+CH3COO]-

566.21441

242.9

[M+Na-2H]-

528.17523

216.5

[M]+

507.20001

217.0

[M]-

507.20111

217.0

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

Z-tyr-gser-z

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe