CID 461631

Bdbm305

Structural Information

Molecular Formula
C37H54N4O6S
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)C4CC(C4)C5=CC=CC=C5)O
InChI
InChI=1S/C37H54N4O6S/c1-25(2)34-33(16-19-48(34,45)46)47-36(44)38-30(20-26-12-8-6-9-13-26)32(42)24-41-18-17-40(23-31(41)35(43)39-37(3,4)5)29-21-28(22-29)27-14-10-7-11-15-27/h6-15,25,28-34,42H,16-24H2,1-5H3,(H,38,44)(H,39,43)/t28?,29?,30-,31-,32+,33+,34+/m0/s1
InChIKey
CZFIMHWLICRIED-AAYATXMLSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(3-phenylcyclobutyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.3764 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.38368 262.8
[M+Na]+ 705.36562 254.1
[M-H]- 681.36912 269.3
[M+NH4]+ 700.41022 253.6
[M+K]+ 721.33956 256.0
[M+H-H2O]+ 665.37366 246.0
[M+HCOO]- 727.37460 261.4
[M+CH3COO]- 741.39025 275.9
[M+Na-2H]- 703.35107 252.3
[M]+ 682.37585 267.7
[M]- 682.37695 267.7
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.