PubChemLite - 2-[[2-[(2-amino-3-phenyl-propanoyl)amino]-3-(1h-inden-1-yl)propanoyl]amino]-3-sulfanyl-propanoic acid (C24H27N3O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC(C(=O)NC(CC2C=CC3=CC=CC=C23)C(=O)NC(CS)C(=O)O)N

InChI

InChI=1S/C24H27N3O4S/c25-19(12-15-6-2-1-3-7-15)22(28)26-20(23(29)27-21(14-32)24(30)31)13-17-11-10-16-8-4-5-9-18(16)17/h1-11,17,19-21,32H,12-14,25H2,(H,26,28)(H,27,29)(H,30,31)

InChIKey

IYFKSSPSBBPXRD-UHFFFAOYSA-N

Compound name

2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-inden-1-yl)propanoyl]amino]-3-sulfanylpropanoic acid

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]+	454.17952	208.3
[M+Na]+	476.16146	207.7
[M-H]-	452.16496	212.4
[M+NH4]+	471.20606	217.0
[M+K]+	492.13540	204.3
[M+H-H2O]+	436.16950	200.2
[M+HCOO]-	498.17044	220.7
[M+CH3COO]-	512.18609	236.5
[M+Na-2H]-	474.14691	204.2
[M]+	453.17169	208.2
[M]-	453.17279	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.17952

208.3

[M+Na]+

476.16146

207.7

[M-H]-

452.16496

212.4

[M+NH4]+

471.20606

217.0

[M+K]+

492.13540

204.3

[M+H-H2O]+

436.16950

200.2

[M+HCOO]-

498.17044

220.7

[M+CH3COO]-

512.18609

236.5

[M+Na-2H]-

474.14691

204.2

[M]+

453.17169

208.2

[M]-

453.17279

208.2

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

2-[[2-[(2-amino-3-phenyl-propanoyl)amino]-3-(1h-inden-1-yl)propanoyl]amino]-3-sulfanyl-propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe