CID 477528

Chembl265588

Structural Information

Molecular Formula
C30H39N3O5S
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC=C(C=C3)N)O
InChI
InChI=1S/C30H39N3O5S/c1-21(2)18-33(39(36,37)26-15-13-25(31)14-16-26)19-28(34)27(17-24-11-6-5-7-12-24)32-29(35)20-38-30-22(3)9-8-10-23(30)4/h5-16,21,27-28,34H,17-20,31H2,1-4H3,(H,32,35)/t27-,28+/m0/s1
InChIKey
XJEJTIOABZVCNJ-WUFINQPMSA-N
Compound name
N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

553.26105 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.26833 233.7
[M+Na]+ 576.25027 232.5
[M-H]- 552.25377 240.7
[M+NH4]+ 571.29487 236.1
[M+K]+ 592.22421 229.7
[M+H-H2O]+ 536.25831 222.7
[M+HCOO]- 598.25925 245.8
[M+CH3COO]- 612.27490 259.4
[M+Na-2H]- 574.23572 229.8
[M]+ 553.26050 237.0
[M]- 553.26160 237.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.