CID 16073575

Schembl1058317

Structural Information

Molecular Formula
C35H47N5O8S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N2CC(=O)N(C2=O)CC3=CSC(=N3)COC)O)S(=O)(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C35H47N5O8S2/c1-23(2)17-38(50(45,46)28-14-12-27(48-6)13-15-28)19-30(41)29(16-25-10-8-7-9-11-25)37-34(43)33(24(3)4)40-20-32(42)39(35(40)44)18-26-22-49-31(36-26)21-47-5/h7-15,22-24,29-30,33,41H,16-21H2,1-6H3,(H,37,43)/t29-,30+,33-/m0/s1
InChIKey
RTWRDEFOCIERMP-VATRQPNGSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[3-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-2,4-dioxoimidazolidin-1-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

729.2866 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.29388 261.8
[M+Na]+ 752.27582 257.9
[M-H]- 728.27932 269.3
[M+NH4]+ 747.32042 257.5
[M+K]+ 768.24976 257.4
[M+H-H2O]+ 712.28386 254.2
[M+HCOO]- 774.28480 263.0
[M+CH3COO]- 788.30045 283.2
[M+Na-2H]- 750.26127 254.4
[M]+ 729.28605 270.3
[M]- 729.28715 270.3
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

patents stripe