CID 503173

Schembl7389116

Structural Information

Molecular Formula
C39H52N4O5S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CC[C@H](C[C@H]2C(=O)NC(C)(C)C)SC3=CC=CC=C3)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C39H52N4O5S/c1-27(2)35(41-38(47)48-26-29-17-11-7-12-18-29)37(46)40-32(23-28-15-9-6-10-16-28)34(44)25-43-22-21-31(49-30-19-13-8-14-20-30)24-33(43)36(45)42-39(3,4)5/h6-20,27,31-35,44H,21-26H2,1-5H3,(H,40,46)(H,41,47)(H,42,45)/t31-,32+,33+,34-,35+/m1/s1
InChIKey
DMCWQGFSAOMGGS-NVCPMKERSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

688.36584 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.37312 258.4
[M+Na]+ 711.35506 249.7
[M-H]- 687.35856 263.4
[M+NH4]+ 706.39966 252.4
[M+K]+ 727.32900 247.2
[M+H-H2O]+ 671.36310 246.5
[M+HCOO]- 733.36404 260.9
[M+CH3COO]- 747.37969 280.3
[M+Na-2H]- 709.34051 252.3
[M]+ 688.36529 256.1
[M]- 688.36639 256.1
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