CID 503180

Schembl7385568

Structural Information

Molecular Formula
C38H49N5O8S
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H](CCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C38H49N5O8S/c1-38(2,3)42-36(47)32-22-29(52(49,50)28-17-11-6-12-18-28)19-20-43(32)24-33(44)30(21-26-13-7-4-8-14-26)40-35(46)31(23-34(39)45)41-37(48)51-25-27-15-9-5-10-16-27/h4-18,29-33,44H,19-25H2,1-3H3,(H2,39,45)(H,40,46)(H,41,48)(H,42,47)/t29-,30+,31+,32+,33-/m1/s1
InChIKey
LBYCNDXKZKZKJZ-ISBPOBPSSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[(2S,4R)-4-(benzenesulfonyl)-2-(tert-butylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

735.3302 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.33748 257.1
[M+Na]+ 758.31942 247.6
[M-H]- 734.32292 261.7
[M+NH4]+ 753.36402 248.1
[M+K]+ 774.29336 248.1
[M+H-H2O]+ 718.32746 245.8
[M+HCOO]- 780.32840 259.9
[M+CH3COO]- 794.34405 288.2
[M+Na-2H]- 756.30487 283.4
[M]+ 735.32965 254.4
[M]- 735.33075 254.4
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.