CID 503191

Schembl7384913

Structural Information

Molecular Formula
C39H51FN4O5S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)F)[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/C39H51FN4O5S/c1-26(2)35(42-38(48)49-25-28-12-8-6-9-13-28)37(47)41-32(22-27-16-18-29(40)19-17-27)34(45)24-44-21-20-31(50-30-14-10-7-11-15-30)23-33(44)36(46)43-39(3,4)5/h6-19,26,31-35,45H,20-25H2,1-5H3,(H,41,47)(H,42,48)(H,43,46)/t31-,32+,33+,34-,35+/m1/s1
InChIKey
ZCNLBMOLSNBTEG-NVCPMKERSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-1-yl]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

706.35645 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.36373 262.1
[M+Na]+ 729.34567 254.3
[M-H]- 705.34917 266.1
[M+NH4]+ 724.39027 255.6
[M+K]+ 745.31961 251.5
[M+H-H2O]+ 689.35371 249.5
[M+HCOO]- 751.35465 263.5
[M+CH3COO]- 765.37030 284.1
[M+Na-2H]- 727.33112 254.8
[M]+ 706.35590 259.3
[M]- 706.35700 259.3
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