PubChemLite - L-phenylalanine, n-[[5-(2-benzofuranyl)-2-thienyl]acetyl]-n-(2,4-dichlorobenzoyl)- (C30H21Cl2NO5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)O)N(C(=O)CC2=CC=C(S2)C3=CC4=CC=CC=C4O3)C(=O)C5=C(C=C(C=C5)Cl)Cl

InChI

InChI=1S/C30H21Cl2NO5S/c31-20-10-12-22(23(32)16-20)29(35)33(24(30(36)37)14-18-6-2-1-3-7-18)28(34)17-21-11-13-27(39-21)26-15-19-8-4-5-9-25(19)38-26/h1-13,15-16,24H,14,17H2,(H,36,37)/t24-/m0/s1

InChIKey

SLTYLAAFWXQIIB-DEOSSOPVSA-N

Compound name

(2S)-2-[[2-[5-(1-benzofuran-2-yl)thiophen-2-yl]acetyl]-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic 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]+	578.05904	236.9
[M+Na]+	600.04098	243.6
[M-H]-	576.04448	251.8
[M+NH4]+	595.08558	244.9
[M+K]+	616.01492	239.4
[M+H-H2O]+	560.04902	230.8
[M+HCOO]-	622.04996	243.9
[M+CH3COO]-	636.06561	244.6
[M+Na-2H]-	598.02643	231.0
[M]+	577.05121	248.7
[M]-	577.05231	248.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.05904

236.9

[M+Na]+

600.04098

243.6

[M-H]-

576.04448

251.8

[M+NH4]+

595.08558

244.9

[M+K]+

616.01492

239.4

[M+H-H2O]+

560.04902

230.8

[M+HCOO]-

622.04996

243.9

[M+CH3COO]-

636.06561

244.6

[M+Na-2H]-

598.02643

231.0

[M]+

577.05121

248.7

[M]-

577.05231

248.7

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

L-phenylalanine, n-[[5-(2-benzofuranyl)-2-thienyl]acetyl]-n-(2,4-dichlorobenzoyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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