PubChemLite - Aeruginozamide aeg603 (C32H37N5O5S)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CSC(=N1)C2CCCN2C(=O)C3CCCN3C(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N

InChI

InChI=1S/C32H37N5O5S/c1-42-32(41)25-20-43-29(35-25)26-14-8-16-36(26)31(40)27-15-9-17-37(27)30(39)24(19-22-12-6-3-7-13-22)34-28(38)23(33)18-21-10-4-2-5-11-21/h2-7,10-13,20,23-24,26-27H,8-9,14-19,33H2,1H3,(H,34,38)

InChIKey

TZNIBGQYCJEGKB-UHFFFAOYSA-N

Compound name

methyl 2-[1-[1-[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

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]+	604.25878	237.6
[M+Na]+	626.24072	234.7
[M-H]-	602.24422	249.1
[M+NH4]+	621.28532	239.5
[M+K]+	642.21466	232.8
[M+H-H2O]+	586.24876	228.7
[M+HCOO]-	648.24970	245.7
[M+CH3COO]-	662.26535	258.0
[M+Na-2H]-	624.22617	225.4
[M]+	603.25095	236.4
[M]-	603.25205	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.25878

237.6

[M+Na]+

626.24072

234.7

[M-H]-

602.24422

249.1

[M+NH4]+

621.28532

239.5

[M+K]+

642.21466

232.8

[M+H-H2O]+

586.24876

228.7

[M+HCOO]-

648.24970

245.7

[M+CH3COO]-

662.26535

258.0

[M+Na-2H]-

624.22617

225.4

[M]+

603.25095

236.4

[M]-

603.25205

236.4

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

Aeruginozamide aeg603

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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