PubChemLite - Ru82197 (C32H33N3O6)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H](CC1=CC(=C(C=C1)C(=O)O)C=O)C(=O)N[C@H]2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4

InChI

InChI=1S/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)/t28-,29-/m0/s1

InChIKey

WKTQBTSOHBKBRW-VMPREFPWSA-N

Compound name

4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-formylbenzoic 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]+	556.24422	234.7
[M+Na]+	578.22616	233.3
[M-H]-	554.22966	244.0
[M+NH4]+	573.27076	234.7
[M+K]+	594.20010	235.9
[M+H-H2O]+	538.23420	223.3
[M+HCOO]-	600.23514	247.9
[M+CH3COO]-	614.25079	254.2
[M+Na-2H]-	576.21161	229.0
[M]+	555.23639	229.2
[M]-	555.23749	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.24422

234.7

[M+Na]+

578.22616

233.3

[M-H]-

554.22966

244.0

[M+NH4]+

573.27076

234.7

[M+K]+

594.20010

235.9

[M+H-H2O]+

538.23420

223.3

[M+HCOO]-

600.23514

247.9

[M+CH3COO]-

614.25079

254.2

[M+Na-2H]-

576.21161

229.0

[M]+

555.23639

229.2

[M]-

555.23749

229.2

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

Ru82197

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe