PubChemLite - Chembl379540 (C38H52N4O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)C3CCCCC3)CO)S(=O)(=O)C4=CC=C(C=C4)N

InChI

InChI=1S/C38H52N4O5S/c1-28(2)26-42(48(46,47)34-23-21-32(39)22-24-34)33(27-43)20-12-13-25-40-38(45)36(41-37(44)31-18-10-5-11-19-31)35(29-14-6-3-7-15-29)30-16-8-4-9-17-30/h3-4,6-9,14-17,21-24,28,31,33,35-36,43H,5,10-13,18-20,25-27,39H2,1-2H3,(H,40,45)(H,41,44)/t33-,36-/m0/s1

InChIKey

WGTZQWMEHWJKHH-JUKUECOXSA-N

Compound name

N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]cyclohexanecarboxamide

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]+	677.37312	253.9
[M+Na]+	699.35506	244.5
[M-H]-	675.35856	260.3
[M+NH4]+	694.39966	249.3
[M+K]+	715.32900	242.4
[M+H-H2O]+	659.36310	242.0
[M+HCOO]-	721.36404	259.8
[M+CH3COO]-	735.37969	281.9
[M+Na-2H]-	697.34051	248.7
[M]+	676.36529	250.1
[M]-	676.36639	250.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

677.37312

253.9

[M+Na]+

699.35506

244.5

[M-H]-

675.35856

260.3

[M+NH4]+

694.39966

249.3

[M+K]+

715.32900

242.4

[M+H-H2O]+

659.36310

242.0

[M+HCOO]-

721.36404

259.8

[M+CH3COO]-

735.37969

281.9

[M+Na-2H]-

697.34051

248.7

[M]+

676.36529

250.1

[M]-

676.36639

250.1

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

Chembl379540

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe