PubChemLite - 92234-10-1 (C28H36N4O6)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)[C@H](CCCCN=CNC2=CC=C(C=C2)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O)C(=O)O

InChI

InChI=1S/C28H36N4O6/c33-22-14-12-21(13-15-22)30-19-29-17-5-4-9-23(26(34)32-18-6-10-25(32)28(37)38)31-24(27(35)36)16-11-20-7-2-1-3-8-20/h1-3,7-8,12-15,19,23-25,31,33H,4-6,9-11,16-18H2,(H,29,30)(H,35,36)(H,37,38)/t23-,24-,25-/m0/s1

InChIKey

IQNWLCXGCZTZFI-SDHOMARFSA-N

Compound name

(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(4-hydroxyanilino)methylideneamino]hexanoyl]pyrrolidine-2-carboxylic 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]+	525.27078	223.0
[M+Na]+	547.25272	218.9
[M-H]-	523.25622	226.6
[M+NH4]+	542.29732	224.9
[M+K]+	563.22666	216.2
[M+H-H2O]+	507.26076	212.1
[M+HCOO]-	569.26170	237.5
[M+CH3COO]-	583.27735	249.1
[M+Na-2H]-	545.23817	217.3
[M]+	524.26295	220.2
[M]-	524.26405	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.27078

223.0

[M+Na]+

547.25272

218.9

[M-H]-

523.25622

226.6

[M+NH4]+

542.29732

224.9

[M+K]+

563.22666

216.2

[M+H-H2O]+

507.26076

212.1

[M+HCOO]-

569.26170

237.5

[M+CH3COO]-

583.27735

249.1

[M+Na-2H]-

545.23817

217.3

[M]+

524.26295

220.2

[M]-

524.26405

220.2

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

92234-10-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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