PubChemLite - N-(sulfanylacetyl)tyrosylprolylmethioninamide (C21H30N4O5S2)

Structural Information

Molecular Formula

SMILES

CSCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)CS

InChI

InChI=1S/C21H30N4O5S2/c1-32-10-8-15(19(22)28)24-20(29)17-3-2-9-25(17)21(30)16(23-18(27)12-31)11-13-4-6-14(26)7-5-13/h4-7,15-17,26,31H,2-3,8-12H2,1H3,(H2,22,28)(H,23,27)(H,24,29)/t15-,16-,17-/m0/s1

InChIKey

LNLWXWOYQHAKTD-ULQDDVLXSA-N

Compound name

(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-1-[(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]pyrrolidine-2-carboxamide

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]+	483.17305	211.3
[M+Na]+	505.15499	209.3
[M-H]-	481.15849	212.1
[M+NH4]+	500.19959	216.9
[M+K]+	521.12893	205.5
[M+H-H2O]+	465.16303	203.1
[M+HCOO]-	527.16397	215.4
[M+CH3COO]-	541.17962	239.1
[M+Na-2H]-	503.14044	203.8
[M]+	482.16522	210.8
[M]-	482.16632	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.17305

211.3

[M+Na]+

505.15499

209.3

[M-H]-

481.15849

212.1

[M+NH4]+

500.19959

216.9

[M+K]+

521.12893

205.5

[M+H-H2O]+

465.16303

203.1

[M+HCOO]-

527.16397

215.4

[M+CH3COO]-

541.17962

239.1

[M+Na-2H]-

503.14044

203.8

[M]+

482.16522

210.8

[M]-

482.16632

210.8

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

N-(sulfanylacetyl)tyrosylprolylmethioninamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe