PubChemLite - Carbobenzyloxytryptophyltyrosine methyl ester (C29H29N3O6)

Structural Information

Molecular Formula

SMILES

COC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C29H29N3O6/c1-37-28(35)26(15-19-11-13-22(33)14-12-19)31-27(34)25(16-21-17-30-24-10-6-5-9-23(21)24)32-29(36)38-18-20-7-3-2-4-8-20/h2-14,17,25-26,30,33H,15-16,18H2,1H3,(H,31,34)(H,32,36)

InChIKey

BSJQWSCBLGKGEA-UHFFFAOYSA-N

Compound name

methyl 3-(4-hydroxyphenyl)-2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate

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]+	516.21288	220.4
[M+Na]+	538.19482	220.5
[M-H]-	514.19832	226.4
[M+NH4]+	533.23942	224.2
[M+K]+	554.16876	217.2
[M+H-H2O]+	498.20286	209.7
[M+HCOO]-	560.20380	237.0
[M+CH3COO]-	574.21945	242.8
[M+Na-2H]-	536.18027	219.0
[M]+	515.20505	222.0
[M]-	515.20615	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.21288

220.4

[M+Na]+

538.19482

220.5

[M-H]-

514.19832

226.4

[M+NH4]+

533.23942

224.2

[M+K]+

554.16876

217.2

[M+H-H2O]+

498.20286

209.7

[M+HCOO]-

560.20380

237.0

[M+CH3COO]-

574.21945

242.8

[M+Na-2H]-

536.18027

219.0

[M]+

515.20505

222.0

[M]-

515.20615

222.0

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

Carbobenzyloxytryptophyltyrosine methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe