PubChemLite - Chembl315808 (C36H46N4O5)

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)N4CCNC4=O)O

InChI

InChI=1S/C36H46N4O5/c1-24(2)33(40-19-18-37-36(40)44)35(43)38-29(20-27-14-7-5-8-15-27)22-31(41)30(21-28-16-9-6-10-17-28)39-32(42)23-45-34-25(3)12-11-13-26(34)4/h5-17,24,29-31,33,41H,18-23H2,1-4H3,(H,37,44)(H,38,43)(H,39,42)/t29-,30-,31-,33-/m0/s1

InChIKey

CIGGBZDSUFTKDD-QUUJSONZSA-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-oxoimidazolidin-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]+	615.35408	247.0
[M+Na]+	637.33602	241.3
[M-H]-	613.33952	252.2
[M+NH4]+	632.38062	243.8
[M+K]+	653.30996	238.0
[M+H-H2O]+	597.34406	235.0
[M+HCOO]-	659.34500	255.3
[M+CH3COO]-	673.36065	266.5
[M+Na-2H]-	635.32147	236.7
[M]+	614.34625	244.1
[M]-	614.34735	244.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.35408

247.0

[M+Na]+

637.33602

241.3

[M-H]-

613.33952

252.2

[M+NH4]+

632.38062

243.8

[M+K]+

653.30996

238.0

[M+H-H2O]+

597.34406

235.0

[M+HCOO]-

659.34500

255.3

[M+CH3COO]-

673.36065

266.5

[M+Na-2H]-

635.32147

236.7

[M]+

614.34625

244.1

[M]-

614.34735

244.1

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

Chembl315808

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe