CID 503174

Schembl7388301

Structural Information

Molecular Formula
C38H49N5O6S
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)SC4=CC=CC=C4
InChI
InChI=1S/C38H49N5O6S/c1-38(2,3)42-36(47)32-22-29(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)49-25-27-15-9-5-10-16-27/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
MAABPPCRRDNNSY-ISBPOBPSSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylsulfanylpiperidin-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

4
Patents

703.34033 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.34761 256.6
[M+Na]+ 726.32955 247.4
[M-H]- 702.33305 261.2
[M+NH4]+ 721.37415 249.3
[M+K]+ 742.30349 245.8
[M+H-H2O]+ 686.33759 244.8
[M+HCOO]- 748.33853 260.3
[M+CH3COO]- 762.35418 284.3
[M+Na-2H]- 724.31500 252.0
[M]+ 703.33978 253.1
[M]- 703.34088 253.1
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