PubChemLite - N-(3-(phthalid-3-yl)thio-2s-benzylpropionyl)-alpha-anilino-l-glutamic acid (C29H28N2O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC(CSC2C3=CC=CC=C3C(=O)O2)C(=O)NC(CCC(=O)O)C(=O)NC4=CC=CC=C4

InChI

InChI=1S/C29H28N2O6S/c32-25(33)16-15-24(27(35)30-21-11-5-2-6-12-21)31-26(34)20(17-19-9-3-1-4-10-19)18-38-29-23-14-8-7-13-22(23)28(36)37-29/h1-14,20,24,29H,15-18H2,(H,30,35)(H,31,34)(H,32,33)

InChIKey

UCKIGKLABZRMHX-UHFFFAOYSA-N

Compound name

5-anilino-4-[[2-benzyl-3-[(3-oxo-1H-2-benzofuran-1-yl)sulfanyl]propanoyl]amino]-5-oxopentanoic 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]+	533.17408	227.0
[M+Na]+	555.15602	226.4
[M-H]-	531.15952	234.9
[M+NH4]+	550.20062	231.2
[M+K]+	571.12996	223.6
[M+H-H2O]+	515.16406	217.9
[M+HCOO]-	577.16500	238.1
[M+CH3COO]-	591.18065	247.1
[M+Na-2H]-	553.14147	223.8
[M]+	532.16625	229.8
[M]-	532.16735	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.17408

227.0

[M+Na]+

555.15602

226.4

[M-H]-

531.15952

234.9

[M+NH4]+

550.20062

231.2

[M+K]+

571.12996

223.6

[M+H-H2O]+

515.16406

217.9

[M+HCOO]-

577.16500

238.1

[M+CH3COO]-

591.18065

247.1

[M+Na-2H]-

553.14147

223.8

[M]+

532.16625

229.8

[M]-

532.16735

229.8

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

N-(3-(phthalid-3-yl)thio-2s-benzylpropionyl)-alpha-anilino-l-glutamic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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