PubChemLite - Chembl99392 (C31H39N5O6)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CC=CC=C3)CC4=CC=CC=C4)CCCCCC(=O)NO

InChI

InChI=1S/C31H39N5O6/c37-27(35-42)17-9-3-8-15-23-28(38)33-24(19-21-11-4-1-5-12-21)29(39)34-25(20-22-13-6-2-7-14-22)31(41)36-18-10-16-26(36)30(40)32-23/h1-2,4-7,11-14,23-26,42H,3,8-10,15-20H2,(H,32,40)(H,33,38)(H,34,39)(H,35,37)/t23-,24-,25-,26+/m0/s1

InChIKey

FQWUNUXAOHTLLG-ASDGIDEWSA-N

Compound name

6-[(3S,6S,9S,12R)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide

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]+	578.29732	234.3
[M+Na]+	600.27926	233.5
[M-H]-	576.28276	231.3
[M+NH4]+	595.32386	228.4
[M+K]+	616.25320	226.5
[M+H-H2O]+	560.28730	226.1
[M+HCOO]-	622.28824	236.6
[M+CH3COO]-	636.30389	246.1
[M+Na-2H]-	598.26471	225.8
[M]+	577.28949	223.5
[M]-	577.29059	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.29732

234.3

[M+Na]+

600.27926

233.5

[M-H]-

576.28276

231.3

[M+NH4]+

595.32386

228.4

[M+K]+

616.25320

226.5

[M+H-H2O]+

560.28730

226.1

[M+HCOO]-

622.28824

236.6

[M+CH3COO]-

636.30389

246.1

[M+Na-2H]-

598.26471

225.8

[M]+

577.28949

223.5

[M]-

577.29059

223.5

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

Chembl99392

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe