CID 462730

159565-69-2

Structural Information

Molecular Formula
C34H50N4O7S
SMILES
CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CCN(C[C@H]3C(=O)NC(C)(C)C)CC4=CC(=CC=C4)O)O
InChI
InChI=1S/C34H50N4O7S/c1-23(2)31-30(14-17-46(31,43)44)45-33(42)35-27(19-24-10-7-6-8-11-24)29(40)22-38-16-15-37(20-25-12-9-13-26(39)18-25)21-28(38)32(41)36-34(3,4)5/h6-13,18,23,27-31,39-40H,14-17,19-22H2,1-5H3,(H,35,42)(H,36,41)/t27-,28-,29+,30+,31+/m0/s1
InChIKey
DMISINIQIKNYRB-OXMBMXHISA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.34 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.34728 249.4
[M+Na]+ 681.32922 245.0
[M-H]- 657.33272 254.0
[M+NH4]+ 676.37382 247.8
[M+K]+ 697.30316 243.4
[M+H-H2O]+ 641.33726 241.0
[M+HCOO]- 703.33820 250.4
[M+CH3COO]- 717.35385 269.2
[M+Na-2H]- 679.31467 242.7
[M]+ 658.33945 248.5
[M]- 658.34055 248.5
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

No patent data available for this compound.