PubChemLite - Chembl316163 (C37H47N3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCCC4=O)O

InChI

InChI=1S/C37H47N3O5/c1-25(2)35(40-20-12-19-34(40)43)37(44)38-30(21-28-15-7-5-8-16-28)23-32(41)31(22-29-17-9-6-10-18-29)39-33(42)24-45-36-26(3)13-11-14-27(36)4/h5-11,13-18,25,30-32,35,41H,12,19-24H2,1-4H3,(H,38,44)(H,39,42)/t30-,31-,32-,35-/m0/s1

InChIKey

FACQQHVGJSQKBL-ABVVNCBOSA-N

Compound name

(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide

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]+	614.35884	250.4
[M+Na]+	636.34078	244.8
[M-H]-	612.34428	257.7
[M+NH4]+	631.38538	249.2
[M+K]+	652.31472	242.1
[M+H-H2O]+	596.34882	238.6
[M+HCOO]-	658.34976	260.9
[M+CH3COO]-	672.36541	268.6
[M+Na-2H]-	634.32623	239.3
[M]+	613.35101	249.0
[M]-	613.35211	249.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.35884

250.4

[M+Na]+

636.34078

244.8

[M-H]-

612.34428

257.7

[M+NH4]+

631.38538

249.2

[M+K]+

652.31472

242.1

[M+H-H2O]+

596.34882

238.6

[M+HCOO]-

658.34976

260.9

[M+CH3COO]-

672.36541

268.6

[M+Na-2H]-

634.32623

239.3

[M]+

613.35101

249.0

[M]-

613.35211

249.0

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

Chembl316163

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe