PubChemLite - L-cysteine, n-[(phenylmethoxy)carbonyl]-l-tyrosyl-s-(phenylmethyl)-, methyl ester (C28H30N2O6S)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@H](CSCC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C28H30N2O6S/c1-35-27(33)25(19-37-18-22-10-6-3-7-11-22)29-26(32)24(16-20-12-14-23(31)15-13-20)30-28(34)36-17-21-8-4-2-5-9-21/h2-15,24-25,31H,16-19H2,1H3,(H,29,32)(H,30,34)/t24-,25-/m0/s1

InChIKey

MNYRAGOFAKXZLB-DQEYMECFSA-N

Compound name

methyl (2R)-3-benzylsulfanyl-2-[[(2S)-3-(4-hydroxyphenyl)-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]+	523.18971	224.9
[M+Na]+	545.17165	223.2
[M-H]-	521.17515	230.8
[M+NH4]+	540.21625	227.9
[M+K]+	561.14559	219.7
[M+H-H2O]+	505.17969	213.8
[M+HCOO]-	567.18063	237.7
[M+CH3COO]-	581.19628	243.7
[M+Na-2H]-	543.15710	222.0
[M]+	522.18188	228.1
[M]-	522.18298	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.18971

224.9

[M+Na]+

545.17165

223.2

[M-H]-

521.17515

230.8

[M+NH4]+

540.21625

227.9

[M+K]+

561.14559

219.7

[M+H-H2O]+

505.17969

213.8

[M+HCOO]-

567.18063

237.7

[M+CH3COO]-

581.19628

243.7

[M+Na-2H]-

543.15710

222.0

[M]+

522.18188

228.1

[M]-

522.18298

228.1

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

L-cysteine, n-[(phenylmethoxy)carbonyl]-l-tyrosyl-s-(phenylmethyl)-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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