CID 16077022

Schembl2186313

Structural Information

Molecular Formula
C34H42N4O5S2
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)C4=CSC(=N4)NC)O
InChI
InChI=1S/C34H42N4O5S2/c1-23(2)19-38(45(41,42)28-16-14-27(15-17-28)30-22-44-34(35-5)37-30)20-31(39)29(18-26-12-7-6-8-13-26)36-32(40)21-43-33-24(3)10-9-11-25(33)4/h6-17,22-23,29,31,39H,18-21H2,1-5H3,(H,35,37)(H,36,40)/t29-,31+/m0/s1
InChIKey
VRHZWQRLDXMJAI-IGYGKHONSA-N
Compound name
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[[4-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

650.25964 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.26692 251.6
[M+Na]+ 673.24886 250.2
[M-H]- 649.25236 260.6
[M+NH4]+ 668.29346 251.1
[M+K]+ 689.22280 245.8
[M+H-H2O]+ 633.25690 241.2
[M+HCOO]- 695.25784 258.8
[M+CH3COO]- 709.27349 273.0
[M+Na-2H]- 671.23431 248.5
[M]+ 650.25909 257.4
[M]- 650.26019 257.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe