PubChemLite - Chembl207077 (C36H49N5O6S)

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)N3CCOCC3)CO)S(=O)(=O)C4=CC=C(C=C4)N

InChI

InChI=1S/C36H49N5O6S/c1-27(2)25-41(48(45,46)32-18-16-30(37)17-19-32)31(26-42)15-9-10-20-38-35(43)34(39-36(44)40-21-23-47-24-22-40)33(28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-8,11-14,16-19,27,31,33-34,42H,9-10,15,20-26,37H2,1-2H3,(H,38,43)(H,39,44)/t31-,34-/m0/s1

InChIKey

ZRVQPJBFUVAVQF-VBTAUBHQSA-N

Compound name

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

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]+	680.34761	253.6
[M+Na]+	702.32955	245.1
[M-H]-	678.33305	260.2
[M+NH4]+	697.37415	246.3
[M+K]+	718.30349	244.7
[M+H-H2O]+	662.33759	241.2
[M+HCOO]-	724.33853	258.5
[M+CH3COO]-	738.35418	281.2
[M+Na-2H]-	700.31500	250.5
[M]+	679.33978	251.3
[M]-	679.34088	251.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

680.34761

253.6

[M+Na]+

702.32955

245.1

[M-H]-

678.33305

260.2

[M+NH4]+

697.37415

246.3

[M+K]+

718.30349

244.7

[M+H-H2O]+

662.33759

241.2

[M+HCOO]-

724.33853

258.5

[M+CH3COO]-

738.35418

281.2

[M+Na-2H]-

700.31500

250.5

[M]+

679.33978

251.3

[M]-

679.34088

251.3

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

Chembl207077

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe