CID 461630

Bdbm304

Structural Information

Molecular Formula
C36H52N4O6S
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)C4CC5=CC=CC=C5C4)O
InChI
InChI=1S/C36H52N4O6S/c1-24(2)33-32(15-18-47(33,44)45)46-35(43)37-29(19-25-11-7-6-8-12-25)31(41)23-40-17-16-39(22-30(40)34(42)38-36(3,4)5)28-20-26-13-9-10-14-27(26)21-28/h6-14,24,28-33,41H,15-23H2,1-5H3,(H,37,43)(H,38,42)/t29-,30-,31+,32+,33+/m0/s1
InChIKey
OZFWFWGNTOMSOK-WWPLQOFTSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.3608 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.36808 253.0
[M+Na]+ 691.35002 248.6
[M-H]- 667.35352 259.8
[M+NH4]+ 686.39462 254.5
[M+K]+ 707.32396 247.0
[M+H-H2O]+ 651.35806 245.9
[M+HCOO]- 713.35900 253.8
[M+CH3COO]- 727.37465 272.2
[M+Na-2H]- 689.33547 245.1
[M]+ 668.36025 251.8
[M]- 668.36135 251.8
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.