PubChemLite - Chembl379162 (C34H47N5O5S)

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)N(C)C)CO)S(=O)(=O)C3=CC=C(C=C3)N

InChI

InChI=1S/C34H47N5O5S/c1-25(2)23-39(45(43,44)30-20-18-28(35)19-21-30)29(24-40)17-11-12-22-36-33(41)32(37-34(42)38(3)4)31(26-13-7-5-8-14-26)27-15-9-6-10-16-27/h5-10,13-16,18-21,25,29,31-32,40H,11-12,17,22-24,35H2,1-4H3,(H,36,41)(H,37,42)/t29-,32-/m0/s1

InChIKey

JTCZQHYELLIGKN-NYDCQLBNSA-N

Compound name

(2S)-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-2-(dimethylcarbamoylamino)-3,3-diphenylpropanamide

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]+	638.33708	251.7
[M+Na]+	660.31902	245.1
[M-H]-	636.32252	258.3
[M+NH4]+	655.36362	249.8
[M+K]+	676.29296	244.7
[M+H-H2O]+	620.32706	239.8
[M+HCOO]-	682.32800	263.1
[M+CH3COO]-	696.34365	280.8
[M+Na-2H]-	658.30447	247.4
[M]+	637.32925	253.3
[M]-	637.33035	253.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.33708

251.7

[M+Na]+

660.31902

245.1

[M-H]-

636.32252

258.3

[M+NH4]+

655.36362

249.8

[M+K]+

676.29296

244.7

[M+H-H2O]+

620.32706

239.8

[M+HCOO]-

682.32800

263.1

[M+CH3COO]-

696.34365

280.8

[M+Na-2H]-

658.30447

247.4

[M]+

637.32925

253.3

[M]-

637.33035

253.3

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

Chembl379162

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe